(2R)-1-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)pyrrolidine-2-carboxylic acid

C15H14ClNO4 — CID 78919943

IUPAC(2R)-1-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCc1c(C(=O)N2CCC[C@@H]2C(=O)O)oc2ccc(Cl)cc12
InChIInChI=1S/C15H14ClNO4/c1-8-10-7-9(16)4-5-12(10)21-13(8)14(18)17-6-2-3-11(17)15(19)20/h4-5,7,11H,2-3,6H2,1H3,(H,19,20)/t11-/m1/s1
InChIKeyIBNDNRPWLKPKGH-LLVKDONJSA-N
MW307.73 g/mol
LogP3.08
Rot. Bonds2

About (2R)-1-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)pyrrolidine-2-carboxylic acid

(2R)-1-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 78919943) has the molecular formula C15H14ClNO4 and a molecular weight of 307.73 g/mol. Its IUPAC name is (2R)-1-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID78919943
Molecular FormulaC15H14ClNO4
Molecular Weight307.73 g/mol
Exact Mass307.06
IUPAC Name(2R)-1-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCc1c(C(=O)N2CCC[C@@H]2C(=O)O)oc2ccc(Cl)cc12
InChIInChI=1S/C15H14ClNO4/c1-8-10-7-9(16)4-5-12(10)21-13(8)14(18)17-6-2-3-11(17)15(19)20/h4-5,7,11H,2-3,6H2,1H3,(H,19,20)/t11-/m1/s1
InChIKeyIBNDNRPWLKPKGH-LLVKDONJSA-N
XLogP3.08
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.73
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5-chloro-3-methyl-1-benzofuran-2-yl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 43018641
(5-chloro-3-methyl-1-benzofuran-2-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029859
methyl (2S)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylate
CID 26401420
(2S)-4-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)morpholine-2-carboxylic acid
CID 129415258
[4-(1-aminoethyl)piperidin-1-yl]-(5-chloro-3-methyl-1-benzofuran-2-yl)methanone
CID 119518615
(5-chloro-3-methyl-1-benzofuran-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119544572
1-[(5-chloro-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61192230
(5-chloro-3-methyl-1-benzofuran-2-yl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone
CID 119623310
1-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-N-methylpiperidine-2-carboxamide
CID 51078232
1-(3-chloro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 63194302
methyl 1-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 55514009
(4-benzyl-1,4-diazepan-1-yl)-(5-chloro-3-methyl-1-benzofuran-2-yl)methanone
CID 18157497

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)pyrrolidine-2-carboxylic acid (CID 78919943) is (2R)-1-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)pyrrolidine-2-carboxylic acid is Cc1c(C(=O)N2CCC[C@@H]2C(=O)O)oc2ccc(Cl)cc12.
What is the InChIKey of (2R)-1-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is IBNDNRPWLKPKGH-LLVKDONJSA-N. The full InChI is InChI=1S/C15H14ClNO4/c1-8-10-7-9(16)4-5-12(10)21-13(8)14(18)17-6-2-3-11(17)15(19)20/h4-5,7,11H,2-3,6H2,1H3,(H,19,20)/t11-/m1/s1.
What are the key properties of (2R)-1-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)pyrrolidine-2-carboxylic acid?
(2R)-1-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 307.73 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 78919943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).