(3R)-1-[(Z)-3-(2-bromophenyl)prop-2-enoyl]pyrrolidine-3-carboxamide

C14H15BrN2O2 — CID 97456076

IUPAC(3R)-1-[(Z)-3-(2-bromophenyl)prop-2-enoyl]pyrrolidine-3-carboxamide
SMILESNC(=O)[C@@H]1CCN(C(=O)/C=C\c2ccccc2Br)C1
InChIInChI=1S/C14H15BrN2O2/c15-12-4-2-1-3-10(12)5-6-13(18)17-8-7-11(9-17)14(16)19/h1-6,11H,7-9H2,(H2,16,19)/b6-5-/t11-/m1/s1
InChIKeyZHUHKYFZVWUUME-ISALQUGTSA-N
MW323.19 g/mol
LogP1.80
Rot. Bonds3

About (3R)-1-[(Z)-3-(2-bromophenyl)prop-2-enoyl]pyrrolidine-3-carboxamide

(3R)-1-[(Z)-3-(2-bromophenyl)prop-2-enoyl]pyrrolidine-3-carboxamide (PubChem CID 97456076) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is (3R)-1-[(Z)-3-(2-bromophenyl)prop-2-enoyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[(Z)-3-(2-bromophenyl)prop-2-enoyl]pyrrolidine-3-carboxamide
PubChem CID97456076
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Name(3R)-1-[(Z)-3-(2-bromophenyl)prop-2-enoyl]pyrrolidine-3-carboxamide
SMILESNC(=O)[C@@H]1CCN(C(=O)/C=C\c2ccccc2Br)C1
InChIInChI=1S/C14H15BrN2O2/c15-12-4-2-1-3-10(12)5-6-13(18)17-8-7-11(9-17)14(16)19/h1-6,11H,7-9H2,(H2,16,19)/b6-5-/t11-/m1/s1
InChIKeyZHUHKYFZVWUUME-ISALQUGTSA-N
XLogP1.80
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-aminopyrrolidin-1-yl)-3-(2-bromophenyl)prop-2-en-1-one;hydrochloride
CID 126781859
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2-bromophenyl)prop-2-en-1-one
CID 126791893
1-(3-phenylprop-2-enoyl)piperidine-4-carboxamide
CID 846355
1-[3-(1,3-benzoxazol-2-yl)prop-2-enoyl]pyrrolidine-3-carboxamide
CID 126766527
(3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-3-carboxamide
CID 95139544
(3S)-1-[(Z)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxamide
CID 97456193
(E)-3-[2-(2-bromophenyl)-3-chlorophenyl]-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 173202910
1-[3-(2-methoxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 126771752
1-(3-aminopyrrolidin-1-yl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 126771868
(3S)-1-[(E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]pyrrolidine-3-carboxamide
CID 95567687
1-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one
CID 18170780
1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 43239931

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(Z)-3-(2-bromophenyl)prop-2-enoyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-[(Z)-3-(2-bromophenyl)prop-2-enoyl]pyrrolidine-3-carboxamide (CID 97456076) is (3R)-1-[(Z)-3-(2-bromophenyl)prop-2-enoyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[(Z)-3-(2-bromophenyl)prop-2-enoyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-[(Z)-3-(2-bromophenyl)prop-2-enoyl]pyrrolidine-3-carboxamide is NC(=O)[C@@H]1CCN(C(=O)/C=C\c2ccccc2Br)C1.
What is the InChIKey of (3R)-1-[(Z)-3-(2-bromophenyl)prop-2-enoyl]pyrrolidine-3-carboxamide?
The InChIKey is ZHUHKYFZVWUUME-ISALQUGTSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c15-12-4-2-1-3-10(12)5-6-13(18)17-8-7-11(9-17)14(16)19/h1-6,11H,7-9H2,(H2,16,19)/b6-5-/t11-/m1/s1.
What are the key properties of (3R)-1-[(Z)-3-(2-bromophenyl)prop-2-enoyl]pyrrolidine-3-carboxamide?
(3R)-1-[(Z)-3-(2-bromophenyl)prop-2-enoyl]pyrrolidine-3-carboxamide has a molecular weight of 323.19 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(Z)-3-(2-bromophenyl)prop-2-enoyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 97456076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).