(3S)-1-[(2,5-dichloro-4-methoxyphenyl)methyl]pyrrolidine-3-carboxamide

C13H16Cl2N2O2 — CID 97332108

IUPAC(3S)-1-[(2,5-dichloro-4-methoxyphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCOc1cc(Cl)c(CN2CC[C@H](C(N)=O)C2)cc1Cl
InChIInChI=1S/C13H16Cl2N2O2/c1-19-12-5-10(14)9(4-11(12)15)7-17-3-2-8(6-17)13(16)18/h4-5,8H,2-3,6-7H2,1H3,(H2,16,18)/t8-/m0/s1
InChIKeyJRLJALSYDQANRS-QMMMGPOBSA-N
MW303.19 g/mol
LogP2.31
Rot. Bonds4

About (3S)-1-[(2,5-dichloro-4-methoxyphenyl)methyl]pyrrolidine-3-carboxamide

(3S)-1-[(2,5-dichloro-4-methoxyphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 97332108) has the molecular formula C13H16Cl2N2O2 and a molecular weight of 303.19 g/mol. Its IUPAC name is (3S)-1-[(2,5-dichloro-4-methoxyphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(2,5-dichloro-4-methoxyphenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID97332108
Molecular FormulaC13H16Cl2N2O2
Molecular Weight303.19 g/mol
Exact Mass302.06
IUPAC Name(3S)-1-[(2,5-dichloro-4-methoxyphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCOc1cc(Cl)c(CN2CC[C@H](C(N)=O)C2)cc1Cl
InChIInChI=1S/C13H16Cl2N2O2/c1-19-12-5-10(14)9(4-11(12)15)7-17-3-2-8(6-17)13(16)18/h4-5,8H,2-3,6-7H2,1H3,(H2,16,18)/t8-/m0/s1
InChIKeyJRLJALSYDQANRS-QMMMGPOBSA-N
XLogP2.31
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.19
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,5-dichloro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 122035789
1-[(3,5-dichloro-2-methoxyphenyl)methyl]pyrrolidine-3-carboxamide
CID 75438342
1-[(2-methoxy-4-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 75501255
1-[(5-chloro-2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 9443435
(3S)-1-[(4-chloro-2-methylphenyl)methyl]pyrrolidine-3-carboxamide
CID 99638888
(3R)-1-[(5-bromo-2-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 27267231
3-[(3-carbamoylpiperidin-1-yl)methyl]-4-methoxybenzoic acid
CID 62019341
(3R)-1-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]pyrrolidine-3-carboxamide
CID 97252909
1-(2,5-dichloro-4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 1085510
1-[(5-acetyl-2-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 43226156
1-[(2,3-dimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 23884997
(3S)-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
CID 6962119

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2,5-dichloro-4-methoxyphenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[(2,5-dichloro-4-methoxyphenyl)methyl]pyrrolidine-3-carboxamide (CID 97332108) is (3S)-1-[(2,5-dichloro-4-methoxyphenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(2,5-dichloro-4-methoxyphenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(2,5-dichloro-4-methoxyphenyl)methyl]pyrrolidine-3-carboxamide is COc1cc(Cl)c(CN2CC[C@H](C(N)=O)C2)cc1Cl.
What is the InChIKey of (3S)-1-[(2,5-dichloro-4-methoxyphenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is JRLJALSYDQANRS-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H16Cl2N2O2/c1-19-12-5-10(14)9(4-11(12)15)7-17-3-2-8(6-17)13(16)18/h4-5,8H,2-3,6-7H2,1H3,(H2,16,18)/t8-/m0/s1.
What are the key properties of (3S)-1-[(2,5-dichloro-4-methoxyphenyl)methyl]pyrrolidine-3-carboxamide?
(3S)-1-[(2,5-dichloro-4-methoxyphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 303.19 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2,5-dichloro-4-methoxyphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 97332108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).