(2S)-1-[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]pyrrolidine-2-carboxylate

C17H15ClNO6- — CID 7002032

IUPAC(2S)-1-[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]pyrrolidine-2-carboxylate
SMILESCc1c(CC(=O)N2CCC[C@H]2C(=O)[O-])c(=O)oc2cc(O)c(Cl)cc12
InChIInChI=1S/C17H16ClNO6/c1-8-9-5-11(18)13(20)7-14(9)25-17(24)10(8)6-15(21)19-4-2-3-12(19)16(22)23/h5,7,12,20H,2-4,6H2,1H3,(H,22,23)/p-1/t12-/m0/s1
InChIKeyVRRXPGYLVVFZPL-LBPRGKRZSA-M
MW364.76 g/mol
LogP0.74
Rot. Bonds3

About (2S)-1-[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]pyrrolidine-2-carboxylate

(2S)-1-[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]pyrrolidine-2-carboxylate (PubChem CID 7002032) has the molecular formula C17H15ClNO6- and a molecular weight of 364.76 g/mol. Its IUPAC name is (2S)-1-[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2S)-1-[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]pyrrolidine-2-carboxylate
PubChem CID7002032
Molecular FormulaC17H15ClNO6-
Molecular Weight364.76 g/mol
Exact Mass364.06
IUPAC Name(2S)-1-[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]pyrrolidine-2-carboxylate
SMILESCc1c(CC(=O)N2CCC[C@H]2C(=O)[O-])c(=O)oc2cc(O)c(Cl)cc12
InChIInChI=1S/C17H16ClNO6/c1-8-9-5-11(18)13(20)7-14(9)25-17(24)10(8)6-15(21)19-4-2-3-12(19)16(22)23/h5,7,12,20H,2-4,6H2,1H3,(H,22,23)/p-1/t12-/m0/s1
InChIKeyVRRXPGYLVVFZPL-LBPRGKRZSA-M
XLogP0.74
TPSA110.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.76
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 3719695
1-[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]piperidine-2-carboxylic acid
CID 4593784
(2S)-1-[2-[4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 11920928
(2S)-1-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]pyrrolidine-2-carboxylate
CID 11875871
2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 6228182
(2S)-2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]butanoic acid
CID 6351888
(2S)-1-[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 6351320
1-[2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 3824446
(2R)-2-phenyl-2-[[(2R)-1-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]piperidine-2-carbonyl]amino]acetic acid
CID 95372868
N-(1,3-benzodioxol-5-ylmethyl)-2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 6229328
2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid
CID 6159801
6-chloro-3-[2-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-7-methoxy-4-methylchromen-2-one
CID 99885352

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of (2S)-1-[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]pyrrolidine-2-carboxylate (CID 7002032) is (2S)-1-[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for (2S)-1-[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for (2S)-1-[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]pyrrolidine-2-carboxylate is Cc1c(CC(=O)N2CCC[C@H]2C(=O)[O-])c(=O)oc2cc(O)c(Cl)cc12.
What is the InChIKey of (2S)-1-[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]pyrrolidine-2-carboxylate?
The InChIKey is VRRXPGYLVVFZPL-LBPRGKRZSA-M. The full InChI is InChI=1S/C17H16ClNO6/c1-8-9-5-11(18)13(20)7-14(9)25-17(24)10(8)6-15(21)19-4-2-3-12(19)16(22)23/h5,7,12,20H,2-4,6H2,1H3,(H,22,23)/p-1/t12-/m0/s1.
What are the key properties of (2S)-1-[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]pyrrolidine-2-carboxylate?
(2S)-1-[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]pyrrolidine-2-carboxylate has a molecular weight of 364.76 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 7002032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).