N-[[(3S,4S)-4-[(2-bromophenyl)methyl]pyrrolidin-3-yl]methyl]cyclopropanecarboxamide

C16H21BrN2O — CID 68837219

IUPACN-[[(3S,4S)-4-[(2-bromophenyl)methyl]pyrrolidin-3-yl]methyl]cyclopropanecarboxamide
SMILESO=C(NC[C@@H]1CNC[C@H]1Cc1ccccc1Br)C1CC1
InChIInChI=1S/C16H21BrN2O/c17-15-4-2-1-3-12(15)7-13-8-18-9-14(13)10-19-16(20)11-5-6-11/h1-4,11,13-14,18H,5-10H2,(H,19,20)/t13-,14+/m1/s1
InChIKeyQVFMMCNBPFQWHK-KGLIPLIRSA-N
MW337.26 g/mol
LogP2.35
Rot. Bonds5

About N-[[(3S,4S)-4-[(2-bromophenyl)methyl]pyrrolidin-3-yl]methyl]cyclopropanecarboxamide

N-[[(3S,4S)-4-[(2-bromophenyl)methyl]pyrrolidin-3-yl]methyl]cyclopropanecarboxamide (PubChem CID 68837219) has the molecular formula C16H21BrN2O and a molecular weight of 337.26 g/mol. Its IUPAC name is N-[[(3S,4S)-4-[(2-bromophenyl)methyl]pyrrolidin-3-yl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[(3S,4S)-4-[(2-bromophenyl)methyl]pyrrolidin-3-yl]methyl]cyclopropanecarboxamide
PubChem CID68837219
Molecular FormulaC16H21BrN2O
Molecular Weight337.26 g/mol
Exact Mass336.08
IUPAC NameN-[[(3S,4S)-4-[(2-bromophenyl)methyl]pyrrolidin-3-yl]methyl]cyclopropanecarboxamide
SMILESO=C(NC[C@@H]1CNC[C@H]1Cc1ccccc1Br)C1CC1
InChIInChI=1S/C16H21BrN2O/c17-15-4-2-1-3-12(15)7-13-8-18-9-14(13)10-19-16(20)11-5-6-11/h1-4,11,13-14,18H,5-10H2,(H,19,20)/t13-,14+/m1/s1
InChIKeyQVFMMCNBPFQWHK-KGLIPLIRSA-N
XLogP2.35
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-bromophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide
CID 120946157
(3S)-N-[(2-bromophenyl)methyl]piperidine-3-carboxamide
CID 81141738
1-(azetidin-3-yl)-2-(2-bromophenyl)ethanone
CID 116583679
3-[(2-bromophenyl)methyl]piperidin-4-amine
CID 84808609
4-[(2-bromophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 60810049
N-[2-(2-bromophenyl)ethyl]-4-oxocyclohexane-1-carboxamide
CID 115150493
(2S)-3-[(2-bromophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 71059357
N-[3-[(2-bromophenyl)methyl-methylamino]-3-oxopropyl]piperidine-4-carboxamide
CID 119321926
N-[4-[(2-bromophenyl)methyl-methylamino]-4-oxobutyl]cyclopropanecarboxamide
CID 46429667
N-[(2S)-2-[(2-bromophenyl)methyl]-3-hydroxypropyl]cyclohexanecarboxamide
CID 100634985
N-[(2-chlorophenyl)methyl]cyclopropanecarboxamide
CID 899098
N-[[2-(hydroxymethyl)phenyl]methyl]cyclopropanecarboxamide
CID 110902492

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4S)-4-[(2-bromophenyl)methyl]pyrrolidin-3-yl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[[(3S,4S)-4-[(2-bromophenyl)methyl]pyrrolidin-3-yl]methyl]cyclopropanecarboxamide (CID 68837219) is N-[[(3S,4S)-4-[(2-bromophenyl)methyl]pyrrolidin-3-yl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[(3S,4S)-4-[(2-bromophenyl)methyl]pyrrolidin-3-yl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[(3S,4S)-4-[(2-bromophenyl)methyl]pyrrolidin-3-yl]methyl]cyclopropanecarboxamide is O=C(NC[C@@H]1CNC[C@H]1Cc1ccccc1Br)C1CC1.
What is the InChIKey of N-[[(3S,4S)-4-[(2-bromophenyl)methyl]pyrrolidin-3-yl]methyl]cyclopropanecarboxamide?
The InChIKey is QVFMMCNBPFQWHK-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H21BrN2O/c17-15-4-2-1-3-12(15)7-13-8-18-9-14(13)10-19-16(20)11-5-6-11/h1-4,11,13-14,18H,5-10H2,(H,19,20)/t13-,14+/m1/s1.
What are the key properties of N-[[(3S,4S)-4-[(2-bromophenyl)methyl]pyrrolidin-3-yl]methyl]cyclopropanecarboxamide?
N-[[(3S,4S)-4-[(2-bromophenyl)methyl]pyrrolidin-3-yl]methyl]cyclopropanecarboxamide has a molecular weight of 337.26 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4S)-4-[(2-bromophenyl)methyl]pyrrolidin-3-yl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 68837219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).