tert-butyl N-[(2S)-1-benzylpyrrolidin-2-yl]carbamate

C16H24N2O2 — CID 10754954

IUPACtert-butyl N-[(2S)-1-benzylpyrrolidin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN1Cc1ccccc1
InChIInChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)17-14-10-7-11-18(14)12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3,(H,17,19)/t14-/m0/s1
InChIKeyPKJPFIKTHPIDST-AWEZNQCLSA-N
MW276.38 g/mol
LogP3.13
Rot. Bonds3

About tert-butyl N-[(2S)-1-benzylpyrrolidin-2-yl]carbamate

tert-butyl N-[(2S)-1-benzylpyrrolidin-2-yl]carbamate (PubChem CID 10754954) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-benzylpyrrolidin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-benzylpyrrolidin-2-yl]carbamate
PubChem CID10754954
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Nametert-butyl N-[(2S)-1-benzylpyrrolidin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN1Cc1ccccc1
InChIInChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)17-14-10-7-11-18(14)12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3,(H,17,19)/t14-/m0/s1
InChIKeyPKJPFIKTHPIDST-AWEZNQCLSA-N
XLogP3.13
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(2S,3R)-1-benzyl-2-methylpiperidin-3-yl]carbamate
CID 95242120
tert-butyl N-[(2R,3R,4R)-1-benzyl-2,3-dimethylpiperidin-4-yl]carbamate
CID 124526422
tert-butyl N-[(3S,6S)-1-benzyl-6-methylpiperidin-3-yl]carbamate
CID 95242183
tert-butyl N-[(3R,3aR,6aR)-1-benzyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]carbamate
CID 139740906
tert-butyl N-[(2R,3S,6R)-1-benzyl-2,6-dimethylpiperidin-3-yl]carbamate
CID 99723977
tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119
tert-butyl N-[(2S,6S)-1-benzyl-2,6-dimethylpiperidin-4-yl]carbamate
CID 92998286
tert-butyl N-[(3S,4R,6S)-1-benzyl-4,6-dimethylpiperidin-3-yl]carbamate
CID 124710264
tert-butyl N-[(3R,4S,6R)-1-benzyl-4,6-dimethylpiperidin-3-yl]carbamate
CID 95242142
tert-butyl N-[(3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 11784143
tert-butyl N-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]carbamate
CID 69019941
tert-butyl (2S,3R)-1-benzyl-2-phenylpiperidine-3-carboxylate
CID 71501992

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-benzylpyrrolidin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-benzylpyrrolidin-2-yl]carbamate (CID 10754954) is tert-butyl N-[(2S)-1-benzylpyrrolidin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-benzylpyrrolidin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-benzylpyrrolidin-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCN1Cc1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-1-benzylpyrrolidin-2-yl]carbamate?
The InChIKey is PKJPFIKTHPIDST-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)17-14-10-7-11-18(14)12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3,(H,17,19)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-benzylpyrrolidin-2-yl]carbamate?
tert-butyl N-[(2S)-1-benzylpyrrolidin-2-yl]carbamate has a molecular weight of 276.38 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-benzylpyrrolidin-2-yl]carbamate is sourced from PubChem (CID 10754954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).