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

C16H21BrN2O — CID 104913404

IUPAC[2-(3-bromophenyl)pyrrolidin-1-yl]-[(2S)-piperidin-2-yl]methanone
SMILESO=C([C@@H]1CCCCN1)N1CCCC1c1cccc(Br)c1
InChIInChI=1S/C16H21BrN2O/c17-13-6-3-5-12(11-13)15-8-4-10-19(15)16(20)14-7-1-2-9-18-14/h3,5-6,11,14-15,18H,1-2,4,7-10H2/t14-,15?/m0/s1
InChIKeyKNXNBLVGFJXODA-MLCCFXAWSA-N
MW337.26 g/mol
LogP3.25
Rot. Bonds2

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

[2-(3-bromophenyl)pyrrolidin-1-yl]-[(2S)-piperidin-2-yl]methanone (PubChem CID 104913404) has the molecular formula C16H21BrN2O and a molecular weight of 337.26 g/mol. Its IUPAC name is [2-(3-bromophenyl)pyrrolidin-1-yl]-[(2S)-piperidin-2-yl]methanone.

Molecular Properties

Compound Name[2-(3-bromophenyl)pyrrolidin-1-yl]-[(2S)-piperidin-2-yl]methanone
PubChem CID104913404
Molecular FormulaC16H21BrN2O
Molecular Weight337.26 g/mol
Exact Mass336.08
IUPAC Name[2-(3-bromophenyl)pyrrolidin-1-yl]-[(2S)-piperidin-2-yl]methanone
SMILESO=C([C@@H]1CCCCN1)N1CCCC1c1cccc(Br)c1
InChIInChI=1S/C16H21BrN2O/c17-13-6-3-5-12(11-13)15-8-4-10-19(15)16(20)14-7-1-2-9-18-14/h3,5-6,11,14-15,18H,1-2,4,7-10H2/t14-,15?/m0/s1
InChIKeyKNXNBLVGFJXODA-MLCCFXAWSA-N
XLogP3.25
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 ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(3-methoxyphenyl)pyrrolidin-1-yl]-[(2R)-piperidin-2-yl]methanone
CID 104913273
[2-(3-bromophenyl)pyrrolidin-1-yl]-pyrrolidin-3-ylmethanone
CID 63007252
[2-(3-bromophenyl)pyrrolidin-1-yl]-[(3S)-piperidin-3-yl]methanone
CID 81128440
tert-butyl (2R)-2-(3-bromophenyl)pyrrolidine-1-carboxylate
CID 86332501
piperidin-2-yl-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 54871703
3-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]propan-1-one
CID 54872368
[2-(3-bromophenyl)pyrrolidin-1-yl]-[2-(4-fluorophenyl)cyclopropyl]methanone
CID 55889204
1-[2-(3-bromophenyl)pyrrolidin-1-yl]butane-1,3-dione
CID 54876524
3-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119291405
(4-amino-1H-pyrazol-5-yl)-[2-(3-bromophenyl)pyrrolidin-1-yl]methanone
CID 63103415
(3-aminocyclohexyl)-[2-(3-bromophenyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119727217
2-(3-bromophenyl)-1-piperidin-2-ylethanone
CID 116547857

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromophenyl)pyrrolidin-1-yl]-[(2S)-piperidin-2-yl]methanone?
The IUPAC name of [2-(3-bromophenyl)pyrrolidin-1-yl]-[(2S)-piperidin-2-yl]methanone (CID 104913404) is [2-(3-bromophenyl)pyrrolidin-1-yl]-[(2S)-piperidin-2-yl]methanone.
What is the SMILES notation for [2-(3-bromophenyl)pyrrolidin-1-yl]-[(2S)-piperidin-2-yl]methanone?
The canonical SMILES for [2-(3-bromophenyl)pyrrolidin-1-yl]-[(2S)-piperidin-2-yl]methanone is O=C([C@@H]1CCCCN1)N1CCCC1c1cccc(Br)c1.
What is the InChIKey of [2-(3-bromophenyl)pyrrolidin-1-yl]-[(2S)-piperidin-2-yl]methanone?
The InChIKey is KNXNBLVGFJXODA-MLCCFXAWSA-N. The full InChI is InChI=1S/C16H21BrN2O/c17-13-6-3-5-12(11-13)15-8-4-10-19(15)16(20)14-7-1-2-9-18-14/h3,5-6,11,14-15,18H,1-2,4,7-10H2/t14-,15?/m0/s1.
What are the key properties of [2-(3-bromophenyl)pyrrolidin-1-yl]-[(2S)-piperidin-2-yl]methanone?
[2-(3-bromophenyl)pyrrolidin-1-yl]-[(2S)-piperidin-2-yl]methanone has a molecular weight of 337.26 g/mol, XLogP of 3.25, 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]-[(2S)-piperidin-2-yl]methanone is sourced from PubChem (CID 104913404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).