(4-methyl-2-oxochromen-7-yl) (2R)-pyrrolidine-2-carboxylate;hydrochloride

C15H16ClNO4 — CID 52993282

IUPAC(4-methyl-2-oxochromen-7-yl) (2R)-pyrrolidine-2-carboxylate;hydrochloride
SMILESCc1cc(=O)oc2cc(OC(=O)[C@H]3CCCN3)ccc12.Cl
InChIInChI=1S/C15H15NO4.ClH/c1-9-7-14(17)20-13-8-10(4-5-11(9)13)19-15(18)12-3-2-6-16-12;/h4-5,7-8,12,16H,2-3,6H2,1H3;1H/t12-;/m1./s1
InChIKeyNZJDJIRXQJDPIN-UTONKHPSSA-N
MW309.75 g/mol
LogP2.18
Rot. Bonds2

About (4-methyl-2-oxochromen-7-yl) (2R)-pyrrolidine-2-carboxylate;hydrochloride

(4-methyl-2-oxochromen-7-yl) (2R)-pyrrolidine-2-carboxylate;hydrochloride (PubChem CID 52993282) has the molecular formula C15H16ClNO4 and a molecular weight of 309.75 g/mol. Its IUPAC name is (4-methyl-2-oxochromen-7-yl) (2R)-pyrrolidine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Name(4-methyl-2-oxochromen-7-yl) (2R)-pyrrolidine-2-carboxylate;hydrochloride
PubChem CID52993282
Molecular FormulaC15H16ClNO4
Molecular Weight309.75 g/mol
Exact Mass309.08
IUPAC Name(4-methyl-2-oxochromen-7-yl) (2R)-pyrrolidine-2-carboxylate;hydrochloride
SMILESCc1cc(=O)oc2cc(OC(=O)[C@H]3CCCN3)ccc12.Cl
InChIInChI=1S/C15H15NO4.ClH/c1-9-7-14(17)20-13-8-10(4-5-11(9)13)19-15(18)12-3-2-6-16-12;/h4-5,7-8,12,16H,2-3,6H2,1H3;1H/t12-;/m1./s1
InChIKeyNZJDJIRXQJDPIN-UTONKHPSSA-N
XLogP2.18
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-methyl-2-oxochromen-7-yl) adamantane-2-carboxylate
CID 75459738
(4-methylphenyl) pyrrolidine-2-carboxylate
CID 82112769
(4-methyl-2-oxochromen-7-yl) 2-methylpropanoate
CID 728527
(4-methyl-2-oxochromen-7-yl) 2-cyclopent-2-en-1-ylacetate
CID 16561735
(4-methyl-2-oxochromen-7-yl) 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 26192868
(4-methyl-2-oxochromen-7-yl) 3-aminopropanoate chloride
CID 21180090
(4-methyl-2-oxochromen-7-yl) 2-(3,5-dimethylphenoxy)acetate
CID 7727595
(4-methyl-2-oxochromen-7-yl) 2-(4-methylpiperazin-1-yl)acetate
CID 166610984
(3,4-dimethylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 9097338
(4-methyl-2-oxochromen-7-yl) 4-cyanobenzoate
CID 2683918
(4-methyl-2-oxochromen-7-yl) 2-(4-chlorophenoxy)acetate
CID 728525
(4-methyl-2-oxochromen-7-yl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 9097907

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxochromen-7-yl) (2R)-pyrrolidine-2-carboxylate;hydrochloride?
The IUPAC name of (4-methyl-2-oxochromen-7-yl) (2R)-pyrrolidine-2-carboxylate;hydrochloride (CID 52993282) is (4-methyl-2-oxochromen-7-yl) (2R)-pyrrolidine-2-carboxylate;hydrochloride.
What is the SMILES notation for (4-methyl-2-oxochromen-7-yl) (2R)-pyrrolidine-2-carboxylate;hydrochloride?
The canonical SMILES for (4-methyl-2-oxochromen-7-yl) (2R)-pyrrolidine-2-carboxylate;hydrochloride is Cc1cc(=O)oc2cc(OC(=O)[C@H]3CCCN3)ccc12.Cl.
What is the InChIKey of (4-methyl-2-oxochromen-7-yl) (2R)-pyrrolidine-2-carboxylate;hydrochloride?
The InChIKey is NZJDJIRXQJDPIN-UTONKHPSSA-N. The full InChI is InChI=1S/C15H15NO4.ClH/c1-9-7-14(17)20-13-8-10(4-5-11(9)13)19-15(18)12-3-2-6-16-12;/h4-5,7-8,12,16H,2-3,6H2,1H3;1H/t12-;/m1./s1.
What are the key properties of (4-methyl-2-oxochromen-7-yl) (2R)-pyrrolidine-2-carboxylate;hydrochloride?
(4-methyl-2-oxochromen-7-yl) (2R)-pyrrolidine-2-carboxylate;hydrochloride has a molecular weight of 309.75 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxochromen-7-yl) (2R)-pyrrolidine-2-carboxylate;hydrochloride is sourced from PubChem (CID 52993282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).