tert-butyl N-[(3R,4S)-1-benzyl-4-pyridin-2-ylpyrrolidin-3-yl]carbamate

C21H27N3O2 — CID 66693801

IUPACtert-butyl N-[(3R,4S)-1-benzyl-4-pyridin-2-ylpyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccccn1
InChIInChI=1S/C21H27N3O2/c1-21(2,3)26-20(25)23-19-15-24(13-16-9-5-4-6-10-16)14-17(19)18-11-7-8-12-22-18/h4-12,17,19H,13-15H2,1-3H3,(H,23,25)/t17-,19+/m1/s1
InChIKeyUCFUNVLWVHCZJT-MJGOQNOKSA-N
MW353.47 g/mol
LogP3.57
Rot. Bonds4

About tert-butyl N-[(3R,4S)-1-benzyl-4-pyridin-2-ylpyrrolidin-3-yl]carbamate

tert-butyl N-[(3R,4S)-1-benzyl-4-pyridin-2-ylpyrrolidin-3-yl]carbamate (PubChem CID 66693801) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S)-1-benzyl-4-pyridin-2-ylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4S)-1-benzyl-4-pyridin-2-ylpyrrolidin-3-yl]carbamate
PubChem CID66693801
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Nametert-butyl N-[(3R,4S)-1-benzyl-4-pyridin-2-ylpyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccccn1
InChIInChI=1S/C21H27N3O2/c1-21(2,3)26-20(25)23-19-15-24(13-16-9-5-4-6-10-16)14-17(19)18-11-7-8-12-22-18/h4-12,17,19H,13-15H2,1-3H3,(H,23,25)/t17-,19+/m1/s1
InChIKeyUCFUNVLWVHCZJT-MJGOQNOKSA-N
XLogP3.57
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(3R,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]carbamate
CID 124748766
tert-butyl N-[(3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 11784143
methyl (3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate
CID 67801118
tert-butyl N-[(3S,4R)-1-benzyl-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate
CID 70110064
tert-butyl N-[(3S,4S)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 125181078
tert-butyl N-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate
CID 58312613
tert-butyl N-[(3S,4S)-1-benzyl-4-(4-chlorobutanoylamino)pyrrolidin-3-yl]carbamate
CID 91155685
tert-butyl N-[(3R,4R)-1-benzyl-4-cyclopropylpyrrolidin-3-yl]carbamate
CID 102069021
tert-butyl N-[(3R)-4-azido-1-benzylpyrrolidin-3-yl]carbamate
CID 146300594
tert-butyl N-[(3S,4R)-1-benzyl-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate
CID 154162706
tert-butyl N-(4-amino-1-benzylpiperidin-3-yl)carbamate
CID 123824709
tert-butyl N-[1-benzyl-4-(4-bromobutanoylamino)pyrrolidin-3-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4S)-1-benzyl-4-pyridin-2-ylpyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4S)-1-benzyl-4-pyridin-2-ylpyrrolidin-3-yl]carbamate (CID 66693801) is tert-butyl N-[(3R,4S)-1-benzyl-4-pyridin-2-ylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4S)-1-benzyl-4-pyridin-2-ylpyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4S)-1-benzyl-4-pyridin-2-ylpyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccccn1.
What is the InChIKey of tert-butyl N-[(3R,4S)-1-benzyl-4-pyridin-2-ylpyrrolidin-3-yl]carbamate?
The InChIKey is UCFUNVLWVHCZJT-MJGOQNOKSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-21(2,3)26-20(25)23-19-15-24(13-16-9-5-4-6-10-16)14-17(19)18-11-7-8-12-22-18/h4-12,17,19H,13-15H2,1-3H3,(H,23,25)/t17-,19+/m1/s1.
What are the key properties of tert-butyl N-[(3R,4S)-1-benzyl-4-pyridin-2-ylpyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R,4S)-1-benzyl-4-pyridin-2-ylpyrrolidin-3-yl]carbamate has a molecular weight of 353.47 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4S)-1-benzyl-4-pyridin-2-ylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 66693801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).