[(3R)-1-methylpyrrolidin-3-yl]methyl N-(2-bromophenyl)carbamate

C13H17BrN2O2 — CID 121425420

IUPAC[(3R)-1-methylpyrrolidin-3-yl]methyl N-(2-bromophenyl)carbamate
SMILESCN1CC[C@@H](COC(=O)Nc2ccccc2Br)C1
InChIInChI=1S/C13H17BrN2O2/c1-16-7-6-10(8-16)9-18-13(17)15-12-5-3-2-4-11(12)14/h2-5,10H,6-9H2,1H3,(H,15,17)/t10-/m1/s1
InChIKeyJVFOKKDTUCBMBH-SNVBAGLBSA-N
MW313.19 g/mol
LogP2.95
Rot. Bonds3

About [(3R)-1-methylpyrrolidin-3-yl]methyl N-(2-bromophenyl)carbamate

[(3R)-1-methylpyrrolidin-3-yl]methyl N-(2-bromophenyl)carbamate (PubChem CID 121425420) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is [(3R)-1-methylpyrrolidin-3-yl]methyl N-(2-bromophenyl)carbamate.

Molecular Properties

Compound Name[(3R)-1-methylpyrrolidin-3-yl]methyl N-(2-bromophenyl)carbamate
PubChem CID121425420
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name[(3R)-1-methylpyrrolidin-3-yl]methyl N-(2-bromophenyl)carbamate
SMILESCN1CC[C@@H](COC(=O)Nc2ccccc2Br)C1
InChIInChI=1S/C13H17BrN2O2/c1-16-7-6-10(8-16)9-18-13(17)15-12-5-3-2-4-11(12)14/h2-5,10H,6-9H2,1H3,(H,15,17)/t10-/m1/s1
InChIKeyJVFOKKDTUCBMBH-SNVBAGLBSA-N
XLogP2.95
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1-methylpiperidin-3-yl)methyl N-(2,6-dimethylphenyl)carbamate
CID 30374
2-[1-[(2-bromophenyl)carbamoyl]piperidin-4-yl]acetic acid
CID 79608695
[1-(9-aminononyl)piperidin-4-yl] N-(2-bromophenyl)carbamate
CID 59707180
benzyl N-(2-bromophenyl)carbamate
CID 4935706
methyl 2-[[1-[2-(methanesulfonamido)ethyl]piperidin-4-yl]methoxycarbonylamino]benzoate
CID 19962107
(3S)-N-(2-bromophenyl)-3-ethylpiperidine-1-carboxamide
CID 51944008
N-(2-bromophenyl)-N'-methyl-N'-(1-methylpiperidin-4-yl)oxamide
CID 108507327
methyl 2-[(2-bromophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 110754602
(1-benzylpiperidin-4-yl)methyl N-[2-[(4-methoxybenzoyl)amino]phenyl]carbamate
CID 21352738
methyl 1-[2-(2-bromoanilino)-2-oxoethyl]pyrrolidine-2-carboxylate
CID 62025955
(1-propan-2-ylpyrrolidin-3-yl)methyl N-[2-(3-chloro-4-fluorophenyl)phenyl]carbamate
CID 144785480
tert-butyl (3S)-3-[(2-bromoanilino)methyl]pyrrolidine-1-carboxylate
CID 97057064

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-methylpyrrolidin-3-yl]methyl N-(2-bromophenyl)carbamate?
The IUPAC name of [(3R)-1-methylpyrrolidin-3-yl]methyl N-(2-bromophenyl)carbamate (CID 121425420) is [(3R)-1-methylpyrrolidin-3-yl]methyl N-(2-bromophenyl)carbamate.
What is the SMILES notation for [(3R)-1-methylpyrrolidin-3-yl]methyl N-(2-bromophenyl)carbamate?
The canonical SMILES for [(3R)-1-methylpyrrolidin-3-yl]methyl N-(2-bromophenyl)carbamate is CN1CC[C@@H](COC(=O)Nc2ccccc2Br)C1.
What is the InChIKey of [(3R)-1-methylpyrrolidin-3-yl]methyl N-(2-bromophenyl)carbamate?
The InChIKey is JVFOKKDTUCBMBH-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-16-7-6-10(8-16)9-18-13(17)15-12-5-3-2-4-11(12)14/h2-5,10H,6-9H2,1H3,(H,15,17)/t10-/m1/s1.
What are the key properties of [(3R)-1-methylpyrrolidin-3-yl]methyl N-(2-bromophenyl)carbamate?
[(3R)-1-methylpyrrolidin-3-yl]methyl N-(2-bromophenyl)carbamate has a molecular weight of 313.19 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-methylpyrrolidin-3-yl]methyl N-(2-bromophenyl)carbamate is sourced from PubChem (CID 121425420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).