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

C18H25BrN2O — CID 163981777

IUPAC3-(3-bromophenyl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCc1cccc(Br)c1)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C18H25BrN2O/c19-16-6-3-5-15(13-16)8-9-18(22)21-12-4-7-17(21)14-20-10-1-2-11-20/h3,5-6,13,17H,1-2,4,7-12,14H2/t17-/m0/s1
InChIKeySZAKQUIGPYLQSH-KRWDZBQOSA-N
MW365.32 g/mol
LogP3.47
Rot. Bonds5

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

3-(3-bromophenyl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 163981777) has the molecular formula C18H25BrN2O and a molecular weight of 365.32 g/mol. Its IUPAC name is 3-(3-bromophenyl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-bromophenyl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID163981777
Molecular FormulaC18H25BrN2O
Molecular Weight365.32 g/mol
Exact Mass364.12
IUPAC Name3-(3-bromophenyl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCc1cccc(Br)c1)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C18H25BrN2O/c19-16-6-3-5-15(13-16)8-9-18(22)21-12-4-7-17(21)14-20-10-1-2-11-20/h3,5-6,13,17H,1-2,4,7-12,14H2/t17-/m0/s1
InChIKeySZAKQUIGPYLQSH-KRWDZBQOSA-N
XLogP3.47
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.32
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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1-[3-(3-bromophenyl)propanoyl]azepane-2-carboxylic acid
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3-(1,3-benzodioxol-5-yl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
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1-[2-(1-aminoethyl)piperidin-1-yl]-3-(3-bromophenyl)propan-1-one;hydrochloride
CID 119436240
3-(2-aminophenyl)-1-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
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1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
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3-(3-aminophenyl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
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1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(3-bromophenyl)propan-1-one
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1-[2-(chloromethyl)pyrrolidin-1-yl]-3-(3-methylphenyl)propan-1-one
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3-amino-1-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(3-bromophenyl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one (CID 163981777) is 3-(3-bromophenyl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-bromophenyl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-bromophenyl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one is O=C(CCc1cccc(Br)c1)N1CCC[C@H]1CN1CCCC1.
What is the InChIKey of 3-(3-bromophenyl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is SZAKQUIGPYLQSH-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H25BrN2O/c19-16-6-3-5-15(13-16)8-9-18(22)21-12-4-7-17(21)14-20-10-1-2-11-20/h3,5-6,13,17H,1-2,4,7-12,14H2/t17-/m0/s1.
What are the key properties of 3-(3-bromophenyl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one?
3-(3-bromophenyl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 365.32 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 163981777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).