[(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methanol;4-[2-[6-[[(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid

C58H74N2O8Si2 — CID 87665475

IUPAC[(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methanol;4-[2-[6-[[(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid
SMILESCC(C)(C)[Si](OC[C@H]1C[C@H]1CO)(c1ccccc1)c1ccccc1.CC(C)(C)[Si](OC[C@H]1C[C@H]1COc1ccc2c(CCC3CCN(C(=O)O)CC3)noc2c1CO)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H46N2O6Si.C21H28O2Si/c1-37(2,3)46(29-10-6-4-7-11-29,30-12-8-5-9-13-30)44-25-28-22-27(28)24-43-34-17-15-31-33(38-45-35(31)32(34)23-40)16-14-26-18-20-39(21-19-26)36(41)42;1-21(2,3)24(19-10-6-4-7-11-19,20-12-8-5-9-13-20)23-16-18-14-17(18)15-22/h4-13,15,17,26-28,40H,14,16,18-25H2,1-3H3,(H,41,42);4-13,17-18,22H,14-16H2,1-3H3/t27-,28+;17-,18+/m00/s1
InChIKeyXBQZBFUYLBOHBB-HOEZUNMRSA-N
MW983.41 g/mol
LogP9.43
Rot. Bonds18

About [(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methanol;4-[2-[6-[[(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid

[(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methanol;4-[2-[6-[[(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid (PubChem CID 87665475) has the molecular formula C58H74N2O8Si2 and a molecular weight of 983.41 g/mol. Its IUPAC name is [(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methanol;4-[2-[6-[[(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name[(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methanol;4-[2-[6-[[(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid
PubChem CID87665475
Molecular FormulaC58H74N2O8Si2
Molecular Weight983.41 g/mol
Exact Mass982.50
IUPAC Name[(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methanol;4-[2-[6-[[(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid
SMILESCC(C)(C)[Si](OC[C@H]1C[C@H]1CO)(c1ccccc1)c1ccccc1.CC(C)(C)[Si](OC[C@H]1C[C@H]1COc1ccc2c(CCC3CCN(C(=O)O)CC3)noc2c1CO)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H46N2O6Si.C21H28O2Si/c1-37(2,3)46(29-10-6-4-7-11-29,30-12-8-5-9-13-30)44-25-28-22-27(28)24-43-34-17-15-31-33(38-45-35(31)32(34)23-40)16-14-26-18-20-39(21-19-26)36(41)42;1-21(2,3)24(19-10-6-4-7-11-19,20-12-8-5-9-13-20)23-16-18-14-17(18)15-22/h4-13,15,17,26-28,40H,14,16,18-25H2,1-3H3,(H,41,42);4-13,17-18,22H,14-16H2,1-3H3/t27-,28+;17-,18+/m00/s1
InChIKeyXBQZBFUYLBOHBB-HOEZUNMRSA-N
XLogP9.43
TPSA134.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500983.41
LogP ≤ 59.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methanol;4-[2-[6-[[(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

[2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methyl 4-[2-[6-[[2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
CID 87665477
tert-butyl 4-[2-[6-[[(1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
CID 58018631
4-[2-[6-[[2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]methoxy]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid
CID 68923179
tert-butyl 4-[2-[6-(cyclopropylmethoxy)-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
CID 58018377
tert-butyl 4-[2-[6-[[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]methoxy]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
CID 58018561
tert-butyl 4-[2-[6-[[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
CID 68920317
[2-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]cyclopropyl]methanol
CID 68916893
1-[3-[2-[1-[[(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]methyl]piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
CID 58018934
4-[2-[6-ethenyl-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid
CID 68923403
tert-butyl 4-[2-[6-[[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;N-methylmethanamine
CID 68920316
4-[2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(6-cyano-3-pyridinyl)methoxy]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid
CID 68922706
tert-butyl 4-[2-[7-(hydroxymethyl)-6-[[1-(methoxymethyl)cyclopropyl]methoxy]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
CID 58018829

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methanol;4-[2-[6-[[(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid?
The IUPAC name of [(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methanol;4-[2-[6-[[(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid (CID 87665475) is [(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methanol;4-[2-[6-[[(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for [(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methanol;4-[2-[6-[[(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid?
The canonical SMILES for [(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methanol;4-[2-[6-[[(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid is CC(C)(C)[Si](OC[C@H]1C[C@H]1CO)(c1ccccc1)c1ccccc1.CC(C)(C)[Si](OC[C@H]1C[C@H]1COc1ccc2c(CCC3CCN(C(=O)O)CC3)noc2c1CO)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methanol;4-[2-[6-[[(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid?
The InChIKey is XBQZBFUYLBOHBB-HOEZUNMRSA-N. The full InChI is InChI=1S/C37H46N2O6Si.C21H28O2Si/c1-37(2,3)46(29-10-6-4-7-11-29,30-12-8-5-9-13-30)44-25-28-22-27(28)24-43-34-17-15-31-33(38-45-35(31)32(34)23-40)16-14-26-18-20-39(21-19-26)36(41)42;1-21(2,3)24(19-10-6-4-7-11-19,20-12-8-5-9-13-20)23-16-18-14-17(18)15-22/h4-13,15,17,26-28,40H,14,16,18-25H2,1-3H3,(H,41,42);4-13,17-18,22H,14-16H2,1-3H3/t27-,28+;17-,18+/m00/s1.
What are the key properties of [(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methanol;4-[2-[6-[[(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid?
[(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methanol;4-[2-[6-[[(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid has a molecular weight of 983.41 g/mol, XLogP of 9.43, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methanol;4-[2-[6-[[(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 87665475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).