(3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-3-carboxamide

C14H14Cl2N2O2 — CID 95139544

IUPAC(3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-3-carboxamide
SMILESNC(=O)[C@H]1CCN(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C14H14Cl2N2O2/c15-11-3-1-9(7-12(11)16)2-4-13(19)18-6-5-10(8-18)14(17)20/h1-4,7,10H,5-6,8H2,(H2,17,20)/b4-2+/t10-/m0/s1
InChIKeyVFMOWTZIDIPPRP-YWNRKNDBSA-N
MW313.18 g/mol
LogP2.34
Rot. Bonds3

About (3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-3-carboxamide

(3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-3-carboxamide (PubChem CID 95139544) has the molecular formula C14H14Cl2N2O2 and a molecular weight of 313.18 g/mol. Its IUPAC name is (3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-3-carboxamide
PubChem CID95139544
Molecular FormulaC14H14Cl2N2O2
Molecular Weight313.18 g/mol
Exact Mass312.04
IUPAC Name(3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-3-carboxamide
SMILESNC(=O)[C@H]1CCN(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C14H14Cl2N2O2/c15-11-3-1-9(7-12(11)16)2-4-13(19)18-6-5-10(8-18)14(17)20/h1-4,7,10H,5-6,8H2,(H2,17,20)/b4-2+/t10-/m0/s1
InChIKeyVFMOWTZIDIPPRP-YWNRKNDBSA-N
XLogP2.34
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 52.34
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-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidine-3-carboxamide
CID 18159123
3-(3,4-dichlorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79030105
(3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 78925353
3-(3,4-dichlorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79410291
methyl 2-[1-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-2-hydroxyacetate
CID 69406475
1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide
CID 26454873
(E)-3-(3-chloro-4-methylphenyl)-1-(3-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one
CID 103900140
(E)-3-(3,4-dichlorophenyl)-1-(4-methylidenepiperidin-1-yl)prop-2-en-1-one
CID 56537880
(E)-3-(3,4-dichlorophenyl)-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one
CID 7893084
(3R)-1-[(Z)-3-(2-bromophenyl)prop-2-enoyl]pyrrolidine-3-carboxamide
CID 97456076
1-(3-phenylprop-2-enoyl)piperidine-4-carboxamide
CID 846355
(E)-3-(3,4-dichlorophenyl)-1-(2,6-dimethylpiperidin-1-yl)prop-2-en-1-one
CID 6016233

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-3-carboxamide (CID 95139544) is (3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-3-carboxamide is NC(=O)[C@H]1CCN(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of (3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-3-carboxamide?
The InChIKey is VFMOWTZIDIPPRP-YWNRKNDBSA-N. The full InChI is InChI=1S/C14H14Cl2N2O2/c15-11-3-1-9(7-12(11)16)2-4-13(19)18-6-5-10(8-18)14(17)20/h1-4,7,10H,5-6,8H2,(H2,17,20)/b4-2+/t10-/m0/s1.
What are the key properties of (3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-3-carboxamide?
(3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-3-carboxamide has a molecular weight of 313.18 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 95139544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).