tert-butyl N-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]carbamate

C17H26N2O2 — CID 10880803

IUPACtert-butyl N-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]carbamate
SMILESC[C@H]1CN(Cc2ccccc2)C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C17H26N2O2/c1-13-10-19(11-14-8-6-5-7-9-14)12-15(13)18-16(20)21-17(2,3)4/h5-9,13,15H,10-12H2,1-4H3,(H,18,20)/t13-,15+/m0/s1
InChIKeyQRMKWVNXYORDRU-DZGCQCFKSA-N
MW290.41 g/mol
LogP3.03
Rot. Bonds3

About tert-butyl N-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]carbamate

tert-butyl N-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]carbamate (PubChem CID 10880803) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]carbamate
PubChem CID10880803
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Nametert-butyl N-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]carbamate
SMILESC[C@H]1CN(Cc2ccccc2)C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C17H26N2O2/c1-13-10-19(11-14-8-6-5-7-9-14)12-15(13)18-16(20)21-17(2,3)4/h5-9,13,15H,10-12H2,1-4H3,(H,18,20)/t13-,15+/m0/s1
InChIKeyQRMKWVNXYORDRU-DZGCQCFKSA-N
XLogP3.03
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(9-Benzyl-9-aza-bicyclo[3.3.1]non-3-yl)-carbamic acid tert-butyl ester
CID 3217175
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CID 664250
tert-Butyl Benzylcarbamate
CID 4615331
L-valyl-L-proline benzylamide
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N-benzyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]ethanediamide
CID 3156713
N-(phenylethyl)-2-pyrrolidinylacetamide
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tert-butyl N-[1-(benzylamino)-3-phenylpropan-2-yl]carbamate
CID 3449857
tert-butyl N-[2-(dibenzylamino)-2-oxoethyl]carbamate
CID 18369537
tert-butyl N-[[(3S)-1-[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate
CID 60143350
tert-butyl N-[[(3R)-1-[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate
CID 60151674
1-Oxa-3,8-diazaspiro(4.5)decan-2-one, 8-benzyl-
CID 199815
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CID 7015616

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]carbamate (CID 10880803) is tert-butyl N-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]carbamate is C[C@H]1CN(Cc2ccccc2)C[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]carbamate?
The InChIKey is QRMKWVNXYORDRU-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-13-10-19(11-14-8-6-5-7-9-14)12-15(13)18-16(20)21-17(2,3)4/h5-9,13,15H,10-12H2,1-4H3,(H,18,20)/t13-,15+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]carbamate has a molecular weight of 290.41 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 10880803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).