1-(3-bromophenyl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one

C18H23BrN2O — CID 91458806

IUPAC1-(3-bromophenyl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESO=C(C=CN1CCC[C@H]1CN1CCCC1)c1cccc(Br)c1
InChIInChI=1S/C18H23BrN2O/c19-16-6-3-5-15(13-16)18(22)8-12-21-11-4-7-17(21)14-20-9-1-2-10-20/h3,5-6,8,12-13,17H,1-2,4,7,9-11,14H2/t17-/m0/s1
InChIKeyDKARUYARXJBASC-KRWDZBQOSA-N
MW363.30 g/mol
LogP3.71
Rot. Bonds5

About 1-(3-bromophenyl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one

1-(3-bromophenyl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 91458806) has the molecular formula C18H23BrN2O and a molecular weight of 363.30 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID91458806
Molecular FormulaC18H23BrN2O
Molecular Weight363.30 g/mol
Exact Mass362.10
IUPAC Name1-(3-bromophenyl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESO=C(C=CN1CCC[C@H]1CN1CCCC1)c1cccc(Br)c1
InChIInChI=1S/C18H23BrN2O/c19-16-6-3-5-15(13-16)18(22)8-12-21-11-4-7-17(21)14-20-9-1-2-10-20/h3,5-6,8,12-13,17H,1-2,4,7,9-11,14H2/t17-/m0/s1
InChIKeyDKARUYARXJBASC-KRWDZBQOSA-N
XLogP3.71
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]prop-2-en-1-one
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CID 91026256
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CID 91592886
3-(3-bromophenyl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 163981777
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CID 60974699
(4-bromophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
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CID 54886122
1-(3-bromophenyl)-3-[2-(hydroxymethyl)azepan-1-yl]propan-1-one
CID 116638066
1-[(E)-2-(3-bromophenyl)prop-1-enyl]-2-(cyclohexylmethyl)piperidine
CID 12805096
(3-aminophenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 119865869
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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-(3-bromophenyl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 91458806) is 1-(3-bromophenyl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-(3-bromophenyl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-(3-bromophenyl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one is O=C(C=CN1CCC[C@H]1CN1CCCC1)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is DKARUYARXJBASC-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H23BrN2O/c19-16-6-3-5-15(13-16)18(22)8-12-21-11-4-7-17(21)14-20-9-1-2-10-20/h3,5-6,8,12-13,17H,1-2,4,7,9-11,14H2/t17-/m0/s1.
What are the key properties of 1-(3-bromophenyl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one?
1-(3-bromophenyl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 363.30 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 91458806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).