tert-butyl (2S)-2-[(1R,2S)-3-[(1S)-2-hydroxy-1,2,2-triphenylethoxy]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate

C34H41NO6 — CID 10347761

IUPACtert-butyl (2S)-2-[(1R,2S)-3-[(1S)-2-hydroxy-1,2,2-triphenylethoxy]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
SMILESCO[C@H]([C@H](C)C(=O)O[C@@H](c1ccccc1)C(O)(c1ccccc1)c1ccccc1)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C34H41NO6/c1-24(29(39-5)28-22-15-23-35(28)32(37)41-33(2,3)4)31(36)40-30(25-16-9-6-10-17-25)34(38,26-18-11-7-12-19-26)27-20-13-8-14-21-27/h6-14,16-21,24,28-30,38H,15,22-23H2,1-5H3/t24-,28-,29+,30-/m0/s1
InChIKeyRZVCQRZNBMAJPO-ZPNBPFPUSA-N
MW559.70 g/mol
LogP6.26
Rot. Bonds9

About tert-butyl (2S)-2-[(1R,2S)-3-[(1S)-2-hydroxy-1,2,2-triphenylethoxy]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(1R,2S)-3-[(1S)-2-hydroxy-1,2,2-triphenylethoxy]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate (PubChem CID 10347761) has the molecular formula C34H41NO6 and a molecular weight of 559.70 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1R,2S)-3-[(1S)-2-hydroxy-1,2,2-triphenylethoxy]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1R,2S)-3-[(1S)-2-hydroxy-1,2,2-triphenylethoxy]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
PubChem CID10347761
Molecular FormulaC34H41NO6
Molecular Weight559.70 g/mol
Exact Mass559.29
IUPAC Nametert-butyl (2S)-2-[(1R,2S)-3-[(1S)-2-hydroxy-1,2,2-triphenylethoxy]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
SMILESCO[C@H]([C@H](C)C(=O)O[C@@H](c1ccccc1)C(O)(c1ccccc1)c1ccccc1)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C34H41NO6/c1-24(29(39-5)28-22-15-23-35(28)32(37)41-33(2,3)4)31(36)40-30(25-16-9-6-10-17-25)34(38,26-18-11-7-12-19-26)27-20-13-8-14-21-27/h6-14,16-21,24,28-30,38H,15,22-23H2,1-5H3/t24-,28-,29+,30-/m0/s1
InChIKeyRZVCQRZNBMAJPO-ZPNBPFPUSA-N
XLogP6.26
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.70
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-[(1S,2S)-3-[(1S)-2-hydroxy-1,2,2-triphenylethoxy]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
CID 10257214
tert-butyl (2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
CID 20777964
tert-butyl (2S)-2-[(S)-amino(phenyl)methyl]pyrrolidine-1-carboxylate
CID 95479256
tert-butyl (2S)-2-[(1R,2R)-4-benzylsulfonyl-1-methoxy-2-methyl-3-oxobutyl]pyrrolidine-1-carboxylate
CID 147745670
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-2-phenylacetic acid
CID 58913468
tert-butyl (2S)-2-[(1S)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carboxylate
CID 11067588
tert-butyl (2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-(3-methylphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
CID 147407217
3-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid
CID 71028235
tert-butyl 2-(1-hydroxy-1-phenylpropan-2-yl)piperidine-1-carboxylate
CID 103724645
tert-butyl 2-(1-phenylprop-2-enyl)pyrrolidine-1-carboxylate
CID 15320734
tert-butyl 2-[hydroxy(phenyl)methyl]azepane-1-carboxylate
CID 21106393
tert-butyl 2-(1-anilinoethyl)pyrrolidine-1-carboxylate
CID 102537736

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1R,2S)-3-[(1S)-2-hydroxy-1,2,2-triphenylethoxy]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(1R,2S)-3-[(1S)-2-hydroxy-1,2,2-triphenylethoxy]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate (CID 10347761) is tert-butyl (2S)-2-[(1R,2S)-3-[(1S)-2-hydroxy-1,2,2-triphenylethoxy]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(1R,2S)-3-[(1S)-2-hydroxy-1,2,2-triphenylethoxy]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(1R,2S)-3-[(1S)-2-hydroxy-1,2,2-triphenylethoxy]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate is CO[C@H]([C@H](C)C(=O)O[C@@H](c1ccccc1)C(O)(c1ccccc1)c1ccccc1)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(1R,2S)-3-[(1S)-2-hydroxy-1,2,2-triphenylethoxy]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate?
The InChIKey is RZVCQRZNBMAJPO-ZPNBPFPUSA-N. The full InChI is InChI=1S/C34H41NO6/c1-24(29(39-5)28-22-15-23-35(28)32(37)41-33(2,3)4)31(36)40-30(25-16-9-6-10-17-25)34(38,26-18-11-7-12-19-26)27-20-13-8-14-21-27/h6-14,16-21,24,28-30,38H,15,22-23H2,1-5H3/t24-,28-,29+,30-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(1R,2S)-3-[(1S)-2-hydroxy-1,2,2-triphenylethoxy]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(1R,2S)-3-[(1S)-2-hydroxy-1,2,2-triphenylethoxy]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate has a molecular weight of 559.70 g/mol, XLogP of 6.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(1R,2S)-3-[(1S)-2-hydroxy-1,2,2-triphenylethoxy]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 10347761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).