tert-butyl N-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-N-methylcarbamate

C18H28N2O2 — CID 86339983

IUPACtert-butyl N-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-N-methylcarbamate
SMILESCN(C[C@H]1CCN(Cc2ccccc2)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O2/c1-18(2,3)22-17(21)19(4)12-16-10-11-20(14-16)13-15-8-6-5-7-9-15/h5-9,16H,10-14H2,1-4H3/t16-/m1/s1
InChIKeyUXQRAMZRGNHVQQ-MRXNPFEDSA-N
MW304.43 g/mol
LogP3.38
Rot. Bonds4

About tert-butyl N-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-N-methylcarbamate

tert-butyl N-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-N-methylcarbamate (PubChem CID 86339983) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is tert-butyl N-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-N-methylcarbamate
PubChem CID86339983
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Nametert-butyl N-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-N-methylcarbamate
SMILESCN(C[C@H]1CCN(Cc2ccccc2)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O2/c1-18(2,3)22-17(21)19(4)12-16-10-11-20(14-16)13-15-8-6-5-7-9-15/h5-9,16H,10-14H2,1-4H3/t16-/m1/s1
InChIKeyUXQRAMZRGNHVQQ-MRXNPFEDSA-N
XLogP3.38
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-[(1-benzylpyrrolidin-3-yl)methyl]-N,2-dimethylpropanamide;dihydrochloride
CID 119884933
N-[(1-benzylpyrrolidin-3-yl)methyl]-2-(cyclopropylmethylamino)-N-methylacetamide;dihydrochloride
CID 119884965
2-amino-N-[(1-benzylpyrrolidin-3-yl)methyl]-N-methylbenzamide
CID 119947198
tert-butyl N-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]carbamate
CID 97170435
(3R)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylic acid
CID 122505076
tert-butyl (3R)-1-benzylpyrrolidine-3-carboxylate
CID 53487886
tert-butyl N-[[(3R)-1-benzoylpiperidin-3-yl]methyl]-N-methylcarbamate
CID 94806593
tert-butyl N-(1-benzylpyrrolidin-3-yl)-N-(3,3-dimethylcyclobutyl)carbamate
CID 167503825
N-[(1-benzylpyrrolidin-3-yl)methyl]-2-cyclopentyl-2-hydroxy-N-methyl-2-phenylacetamide
CID 11697139
N-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-N-methyl-2H-triazole-4-carboxamide
CID 124608268
3-(2-aminophenyl)-N-[(1-benzylpyrrolidin-3-yl)methyl]-N-methylpropanamide;dihydrochloride
CID 120613151
N-[(1-benzylpyrrolidin-3-yl)methyl]-4-methoxy-N-methylthiophene-2-carboxamide
CID 136511981

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-N-methylcarbamate (CID 86339983) is tert-butyl N-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-N-methylcarbamate is CN(C[C@H]1CCN(Cc2ccccc2)C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-N-methylcarbamate?
The InChIKey is UXQRAMZRGNHVQQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-18(2,3)22-17(21)19(4)12-16-10-11-20(14-16)13-15-8-6-5-7-9-15/h5-9,16H,10-14H2,1-4H3/t16-/m1/s1.
What are the key properties of tert-butyl N-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-N-methylcarbamate has a molecular weight of 304.43 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 86339983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).