(3-bromophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone

C16H21BrN2O — CID 63259457

IUPAC(3-bromophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
SMILESO=C(c1cccc(Br)c1)N1CCC(C2CCCN2)CC1
InChIInChI=1S/C16H21BrN2O/c17-14-4-1-3-13(11-14)16(20)19-9-6-12(7-10-19)15-5-2-8-18-15/h1,3-4,11-12,15,18H,2,5-10H2
InChIKeyRPINHMYGNWFDJA-UHFFFAOYSA-N
MW337.26 g/mol
LogP3.05
Rot. Bonds2

About (3-bromophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone

(3-bromophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone (PubChem CID 63259457) has the molecular formula C16H21BrN2O and a molecular weight of 337.26 g/mol. Its IUPAC name is (3-bromophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(3-bromophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
PubChem CID63259457
Molecular FormulaC16H21BrN2O
Molecular Weight337.26 g/mol
Exact Mass336.08
IUPAC Name(3-bromophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
SMILESO=C(c1cccc(Br)c1)N1CCC(C2CCCN2)CC1
InChIInChI=1S/C16H21BrN2O/c17-14-4-1-3-13(11-14)16(20)19-9-6-12(7-10-19)15-5-2-8-18-15/h1,3-4,11-12,15,18H,2,5-10H2
InChIKeyRPINHMYGNWFDJA-UHFFFAOYSA-N
XLogP3.05
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 ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone?
The IUPAC name of (3-bromophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone (CID 63259457) is (3-bromophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone.
What is the SMILES notation for (3-bromophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone?
The canonical SMILES for (3-bromophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone is O=C(c1cccc(Br)c1)N1CCC(C2CCCN2)CC1.
What is the InChIKey of (3-bromophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone?
The InChIKey is RPINHMYGNWFDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O/c17-14-4-1-3-13(11-14)16(20)19-9-6-12(7-10-19)15-5-2-8-18-15/h1,3-4,11-12,15,18H,2,5-10H2.
What are the key properties of (3-bromophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone?
(3-bromophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone has a molecular weight of 337.26 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 63259457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).