trans-(1R,2R)-2-[(1R)-7-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyheptyl]-N-methoxy-N-methylcyclopropane-1-carboxamide

C29H43NO4Si — CID 53247787

IUPACtrans-(1R,2R)-2-[(1R)-7-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyheptyl]-N-methoxy-N-methylcyclopropane-1-carboxamide
SMILESCON(C)C(=O)[C@@H]1C[C@H]1[C@H](O)CCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H43NO4Si/c1-29(2,3)35(23-16-10-8-11-17-23,24-18-12-9-13-19-24)34-21-15-7-6-14-20-27(31)25-22-26(25)28(32)30(4)33-5/h8-13,16-19,25-27,31H,6-7,14-15,20-22H2,1-5H3/t25-,26-,27-/m1/s1
InChIKeyGMMQUZQZXSXWOH-ZONZVBGPSA-N
MW497.75 g/mol
LogP4.53
Rot. Bonds13

About trans-(1R,2R)-2-[(1R)-7-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyheptyl]-N-methoxy-N-methylcyclopropane-1-carboxamide

trans-(1R,2R)-2-[(1R)-7-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyheptyl]-N-methoxy-N-methylcyclopropane-1-carboxamide (PubChem CID 53247787) has the molecular formula C29H43NO4Si and a molecular weight of 497.75 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(1R)-7-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyheptyl]-N-methoxy-N-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[(1R)-7-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyheptyl]-N-methoxy-N-methylcyclopropane-1-carboxamide
PubChem CID53247787
Molecular FormulaC29H43NO4Si
Molecular Weight497.75 g/mol
Exact Mass497.30
IUPAC Nametrans-(1R,2R)-2-[(1R)-7-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyheptyl]-N-methoxy-N-methylcyclopropane-1-carboxamide
SMILESCON(C)C(=O)[C@@H]1C[C@H]1[C@H](O)CCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H43NO4Si/c1-29(2,3)35(23-16-10-8-11-17-23,24-18-12-9-13-19-24)34-21-15-7-6-14-20-27(31)25-22-26(25)28(32)30(4)33-5/h8-13,16-19,25-27,31H,6-7,14-15,20-22H2,1-5H3/t25-,26-,27-/m1/s1
InChIKeyGMMQUZQZXSXWOH-ZONZVBGPSA-N
XLogP4.53
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.75
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R)-17-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyheptadecanoate
CID 11365406
9-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid
CID 138985529
tert-butyl N-[(2S)-15-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypentadecan-2-yl]carbamate
CID 162511256
(3S)-8-[tert-butyl(diphenyl)silyl]oxyoct-1-en-3-ol
CID 174143208
4-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]butanoyl chloride
CID 174145246
tert-butyl N-[6-[tert-butyl(diphenyl)silyl]oxyhexan-2-ylamino]carbamate
CID 59734160
9-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid;trimethyl(trifluoromethyl)silane
CID 91123549
12-[tert-butyl(diphenyl)silyl]oxydodecan-1-ol
CID 11015684
4-[tert-butyl(diphenyl)silyl]oxy-N-methoxy-N-methylcyclohexane-1-carboxamide
CID 89407420
3-O-benzyl 1-O-tert-butyl 2-[6-[tert-butyl(diphenyl)silyl]oxyhexyl]propanedioate
CID 166561326
tert-butyl 3-[(2R,3R)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]oxiran-2-yl]-3-hydroxypropanoate
CID 101042951
12-[tert-butyl(diphenyl)silyl]oxydodecyl 2-methoxyacetate
CID 10907379

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(1R)-7-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyheptyl]-N-methoxy-N-methylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-[(1R)-7-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyheptyl]-N-methoxy-N-methylcyclopropane-1-carboxamide (CID 53247787) is trans-(1R,2R)-2-[(1R)-7-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyheptyl]-N-methoxy-N-methylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-[(1R)-7-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyheptyl]-N-methoxy-N-methylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-[(1R)-7-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyheptyl]-N-methoxy-N-methylcyclopropane-1-carboxamide is CON(C)C(=O)[C@@H]1C[C@H]1[C@H](O)CCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of trans-(1R,2R)-2-[(1R)-7-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyheptyl]-N-methoxy-N-methylcyclopropane-1-carboxamide?
The InChIKey is GMMQUZQZXSXWOH-ZONZVBGPSA-N. The full InChI is InChI=1S/C29H43NO4Si/c1-29(2,3)35(23-16-10-8-11-17-23,24-18-12-9-13-19-24)34-21-15-7-6-14-20-27(31)25-22-26(25)28(32)30(4)33-5/h8-13,16-19,25-27,31H,6-7,14-15,20-22H2,1-5H3/t25-,26-,27-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[(1R)-7-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyheptyl]-N-methoxy-N-methylcyclopropane-1-carboxamide?
trans-(1R,2R)-2-[(1R)-7-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyheptyl]-N-methoxy-N-methylcyclopropane-1-carboxamide has a molecular weight of 497.75 g/mol, XLogP of 4.53, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[(1R)-7-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyheptyl]-N-methoxy-N-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 53247787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).