tert-butyl N-[(2S,3R,4S,5S)-4-(hydroxymethyl)-5-methyl-2-phenylpyrrolidin-3-yl]carbamate

C17H26N2O3 — CID 57147131

IUPACtert-butyl N-[(2S,3R,4S,5S)-4-(hydroxymethyl)-5-methyl-2-phenylpyrrolidin-3-yl]carbamate
SMILESC[C@@H]1N[C@@H](c2ccccc2)[C@H](NC(=O)OC(C)(C)C)[C@H]1CO
InChIInChI=1S/C17H26N2O3/c1-11-13(10-20)15(19-16(21)22-17(2,3)4)14(18-11)12-8-6-5-7-9-12/h5-9,11,13-15,18,20H,10H2,1-4H3,(H,19,21)/t11-,13-,14-,15+/m0/s1
InChIKeyGJEGEQRJZHBOQZ-CYUUQNCZSA-N
MW306.41 g/mol
LogP2.22
Rot. Bonds3

About tert-butyl N-[(2S,3R,4S,5S)-4-(hydroxymethyl)-5-methyl-2-phenylpyrrolidin-3-yl]carbamate

tert-butyl N-[(2S,3R,4S,5S)-4-(hydroxymethyl)-5-methyl-2-phenylpyrrolidin-3-yl]carbamate (PubChem CID 57147131) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R,4S,5S)-4-(hydroxymethyl)-5-methyl-2-phenylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R,4S,5S)-4-(hydroxymethyl)-5-methyl-2-phenylpyrrolidin-3-yl]carbamate
PubChem CID57147131
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Nametert-butyl N-[(2S,3R,4S,5S)-4-(hydroxymethyl)-5-methyl-2-phenylpyrrolidin-3-yl]carbamate
SMILESC[C@@H]1N[C@@H](c2ccccc2)[C@H](NC(=O)OC(C)(C)C)[C@H]1CO
InChIInChI=1S/C17H26N2O3/c1-11-13(10-20)15(19-16(21)22-17(2,3)4)14(18-11)12-8-6-5-7-9-12/h5-9,11,13-15,18,20H,10H2,1-4H3,(H,19,21)/t11-,13-,14-,15+/m0/s1
InChIKeyGJEGEQRJZHBOQZ-CYUUQNCZSA-N
XLogP2.22
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2S,3R,4S,5S)-4-(hydroxymethyl)-5-methyl-2-phenylpyrrolidin-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(1S)-2-phenylcyclopropyl]carbamate
CID 58486461
tert-butyl N-[(1S,2R)-2-phenylcyclopropyl]carbamate;carbonic acid
CID 70980362
tert-butyl N-[(1R,2R,3R)-2-dimethoxyphosphoryl-3-phenylcyclopropyl]carbamate
CID 11473295
tert-butyl N-[(1R)-1-(hydroxymethyl)-2,3-dihydro-1H-inden-2-yl]carbamate
CID 59684529
tert-butyl N-(1-benzyl-2,4,6-trimethylpiperidin-3-yl)carbamate
CID 54593744
tert-butyl N-[(1R,5S,6R,7R)-7-(hydroxymethyl)-6-bicyclo[3.2.0]heptanyl]carbamate
CID 178194186
tert-butyl N-(2-pyridin-3-ylcyclopropyl)carbamate
CID 78057434
tert-butyl N-[(1S,5S,6S,7R)-7-(hydroxymethyl)-3-azabicyclo[3.2.1]octan-6-yl]carbamate;hydrochloride
CID 154877086
benzyl formate;tert-butyl N-(4-hydroxypyrrolidin-3-yl)carbamate
CID 158392028
tert-butyl N-[(3R,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]carbamate
CID 124748766
tert-butyl N-[5-(benzylamino)-2-methylcyclohexyl]carbamate
CID 68550371
tert-butyl N-(2-oxo-5-phenylpiperidin-3-yl)carbamate
CID 123848326

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R,4S,5S)-4-(hydroxymethyl)-5-methyl-2-phenylpyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R,4S,5S)-4-(hydroxymethyl)-5-methyl-2-phenylpyrrolidin-3-yl]carbamate (CID 57147131) is tert-butyl N-[(2S,3R,4S,5S)-4-(hydroxymethyl)-5-methyl-2-phenylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R,4S,5S)-4-(hydroxymethyl)-5-methyl-2-phenylpyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R,4S,5S)-4-(hydroxymethyl)-5-methyl-2-phenylpyrrolidin-3-yl]carbamate is C[C@@H]1N[C@@H](c2ccccc2)[C@H](NC(=O)OC(C)(C)C)[C@H]1CO.
What is the InChIKey of tert-butyl N-[(2S,3R,4S,5S)-4-(hydroxymethyl)-5-methyl-2-phenylpyrrolidin-3-yl]carbamate?
The InChIKey is GJEGEQRJZHBOQZ-CYUUQNCZSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-11-13(10-20)15(19-16(21)22-17(2,3)4)14(18-11)12-8-6-5-7-9-12/h5-9,11,13-15,18,20H,10H2,1-4H3,(H,19,21)/t11-,13-,14-,15+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R,4S,5S)-4-(hydroxymethyl)-5-methyl-2-phenylpyrrolidin-3-yl]carbamate?
tert-butyl N-[(2S,3R,4S,5S)-4-(hydroxymethyl)-5-methyl-2-phenylpyrrolidin-3-yl]carbamate has a molecular weight of 306.41 g/mol, XLogP of 2.22, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R,4S,5S)-4-(hydroxymethyl)-5-methyl-2-phenylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 57147131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).