methyl (2S,4R)-1-(6-chloro-2-oxochromene-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylate

C16H14ClNO6 — CID 171910670

IUPACmethyl (2S,4R)-1-(6-chloro-2-oxochromene-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1C(=O)c1cc2cc(Cl)ccc2oc1=O
InChIInChI=1S/C16H14ClNO6/c1-23-16(22)12-6-10(19)7-18(12)14(20)11-5-8-4-9(17)2-3-13(8)24-15(11)21/h2-5,10,12,19H,6-7H2,1H3/t10-,12+/m1/s1
InChIKeyYDGIONVFVDXIJL-PWSUYJOCSA-N
MW351.74 g/mol
LogP1.19
Rot. Bonds2

About methyl (2S,4R)-1-(6-chloro-2-oxochromene-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylate

methyl (2S,4R)-1-(6-chloro-2-oxochromene-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 171910670) has the molecular formula C16H14ClNO6 and a molecular weight of 351.74 g/mol. Its IUPAC name is methyl (2S,4R)-1-(6-chloro-2-oxochromene-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-(6-chloro-2-oxochromene-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
PubChem CID171910670
Molecular FormulaC16H14ClNO6
Molecular Weight351.74 g/mol
Exact Mass351.05
IUPAC Namemethyl (2S,4R)-1-(6-chloro-2-oxochromene-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1C(=O)c1cc2cc(Cl)ccc2oc1=O
InChIInChI=1S/C16H14ClNO6/c1-23-16(22)12-6-10(19)7-18(12)14(20)11-5-8-4-9(17)2-3-13(8)24-15(11)21/h2-5,10,12,19H,6-7H2,1H3/t10-,12+/m1/s1
InChIKeyYDGIONVFVDXIJL-PWSUYJOCSA-N
XLogP1.19
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.74
LogP ≤ 51.19
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

methyl 1-(5-chloro-2-methoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylate
CID 115970982
methyl 1-(2,4-difluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylate
CID 115970979
methyl 1-(2,4-dimethylbenzoyl)-4-hydroxypyrrolidine-2-carboxylate
CID 115971329
methyl (2S,4S)-4-chloro-1-(2,4-dichlorobenzoyl)pyrrolidine-2-carboxylate
CID 1480329
methyl 2-(5-chloro-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78824689
methyl 4-hydroxy-1-(2-hydroxy-5-iodobenzoyl)pyrrolidine-2-carboxylate
CID 107732268
methyl 4-hydroxy-1-(4-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 19011715
methyl (2S,4S)-1-(furan-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 1480349
methyl 4-hydroxy-1-(4-hydroxybenzoyl)pyrrolidine-2-carboxylate
CID 112632486
(2R,4R)-1-(5-chloro-2-methylbenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 82883948
methyl 1-(3-bromo-2-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylate
CID 107955996
methyl 1-(4-chloro-1-propylpyrrole-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 115971175

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-(6-chloro-2-oxochromene-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-(6-chloro-2-oxochromene-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylate (CID 171910670) is methyl (2S,4R)-1-(6-chloro-2-oxochromene-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-(6-chloro-2-oxochromene-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-(6-chloro-2-oxochromene-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)c1cc2cc(Cl)ccc2oc1=O.
What is the InChIKey of methyl (2S,4R)-1-(6-chloro-2-oxochromene-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is YDGIONVFVDXIJL-PWSUYJOCSA-N. The full InChI is InChI=1S/C16H14ClNO6/c1-23-16(22)12-6-10(19)7-18(12)14(20)11-5-8-4-9(17)2-3-13(8)24-15(11)21/h2-5,10,12,19H,6-7H2,1H3/t10-,12+/m1/s1.
What are the key properties of methyl (2S,4R)-1-(6-chloro-2-oxochromene-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
methyl (2S,4R)-1-(6-chloro-2-oxochromene-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 351.74 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-(6-chloro-2-oxochromene-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 171910670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).