[2-(3-bromophenyl)pyrrolidin-1-yl]-[(3S)-piperidin-3-yl]methanone

C16H21BrN2O — CID 81128440

IUPAC[2-(3-bromophenyl)pyrrolidin-1-yl]-[(3S)-piperidin-3-yl]methanone
SMILESO=C([C@H]1CCCNC1)N1CCCC1c1cccc(Br)c1
InChIInChI=1S/C16H21BrN2O/c17-14-6-1-4-12(10-14)15-7-3-9-19(15)16(20)13-5-2-8-18-11-13/h1,4,6,10,13,15,18H,2-3,5,7-9,11H2/t13-,15?/m0/s1
InChIKeySBLIOGAXYAWSJQ-CFMCSPIPSA-N
MW337.26 g/mol
LogP3.11
Rot. Bonds2

About [2-(3-bromophenyl)pyrrolidin-1-yl]-[(3S)-piperidin-3-yl]methanone

[2-(3-bromophenyl)pyrrolidin-1-yl]-[(3S)-piperidin-3-yl]methanone (PubChem CID 81128440) has the molecular formula C16H21BrN2O and a molecular weight of 337.26 g/mol. Its IUPAC name is [2-(3-bromophenyl)pyrrolidin-1-yl]-[(3S)-piperidin-3-yl]methanone.

Molecular Properties

Compound Name[2-(3-bromophenyl)pyrrolidin-1-yl]-[(3S)-piperidin-3-yl]methanone
PubChem CID81128440
Molecular FormulaC16H21BrN2O
Molecular Weight337.26 g/mol
Exact Mass336.08
IUPAC Name[2-(3-bromophenyl)pyrrolidin-1-yl]-[(3S)-piperidin-3-yl]methanone
SMILESO=C([C@H]1CCCNC1)N1CCCC1c1cccc(Br)c1
InChIInChI=1S/C16H21BrN2O/c17-14-6-1-4-12(10-14)15-7-3-9-19(15)16(20)13-5-2-8-18-11-13/h1,4,6,10,13,15,18H,2-3,5,7-9,11H2/t13-,15?/m0/s1
InChIKeySBLIOGAXYAWSJQ-CFMCSPIPSA-N
XLogP3.11
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(3-bromophenyl)pyrrolidin-1-yl]-pyrrolidin-3-ylmethanone
CID 63007252
[2-(4-bromophenyl)pyrrolidin-1-yl]-piperidin-3-ylmethanone
CID 119299890
[2-(3-methylphenyl)azepan-1-yl]-piperidin-3-ylmethanone;hydrochloride
CID 119328737
[2-(3-fluorophenyl)pyrrolidin-1-yl]-pyrrolidin-3-ylmethanone
CID 119721878
(3-aminocyclohexyl)-[2-(3-bromophenyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119727217
(2-phenylazepan-1-yl)-pyrrolidin-3-ylmethanone
CID 119737819
[2-(3-bromophenyl)pyrrolidin-1-yl]-[(2S)-piperidin-2-yl]methanone
CID 104913404
[2-(3-methoxyphenyl)pyrrolidin-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride
CID 119700020
[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-piperidin-3-ylmethanone;hydrochloride
CID 119288433
[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-piperidin-3-ylmethanone
CID 119333493
(4-amino-1H-pyrazol-5-yl)-[2-(3-bromophenyl)pyrrolidin-1-yl]methanone
CID 63103415
3-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]propan-1-one
CID 54872368

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromophenyl)pyrrolidin-1-yl]-[(3S)-piperidin-3-yl]methanone?
The IUPAC name of [2-(3-bromophenyl)pyrrolidin-1-yl]-[(3S)-piperidin-3-yl]methanone (CID 81128440) is [2-(3-bromophenyl)pyrrolidin-1-yl]-[(3S)-piperidin-3-yl]methanone.
What is the SMILES notation for [2-(3-bromophenyl)pyrrolidin-1-yl]-[(3S)-piperidin-3-yl]methanone?
The canonical SMILES for [2-(3-bromophenyl)pyrrolidin-1-yl]-[(3S)-piperidin-3-yl]methanone is O=C([C@H]1CCCNC1)N1CCCC1c1cccc(Br)c1.
What is the InChIKey of [2-(3-bromophenyl)pyrrolidin-1-yl]-[(3S)-piperidin-3-yl]methanone?
The InChIKey is SBLIOGAXYAWSJQ-CFMCSPIPSA-N. The full InChI is InChI=1S/C16H21BrN2O/c17-14-6-1-4-12(10-14)15-7-3-9-19(15)16(20)13-5-2-8-18-11-13/h1,4,6,10,13,15,18H,2-3,5,7-9,11H2/t13-,15?/m0/s1.
What are the key properties of [2-(3-bromophenyl)pyrrolidin-1-yl]-[(3S)-piperidin-3-yl]methanone?
[2-(3-bromophenyl)pyrrolidin-1-yl]-[(3S)-piperidin-3-yl]methanone has a molecular weight of 337.26 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromophenyl)pyrrolidin-1-yl]-[(3S)-piperidin-3-yl]methanone is sourced from PubChem (CID 81128440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).