(1-methoxy-1-oxopropan-2-yl) (2S)-1-(2-oxochromen-4-yl)pyrrolidine-2-carboxylate

C18H19NO6 — CID 10427649

IUPAC(1-methoxy-1-oxopropan-2-yl) (2S)-1-(2-oxochromen-4-yl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C(C)OC(=O)[C@@H]1CCCN1c1cc(=O)oc2ccccc12
InChIInChI=1S/C18H19NO6/c1-11(17(21)23-2)24-18(22)13-7-5-9-19(13)14-10-16(20)25-15-8-4-3-6-12(14)15/h3-4,6,8,10-11,13H,5,7,9H2,1-2H3/t11?,13-/m0/s1
InChIKeyZWVZMFHQMDJHKT-YUZLPWPTSA-N
MW345.35 g/mol
LogP1.87
Rot. Bonds4

About (1-methoxy-1-oxopropan-2-yl) (2S)-1-(2-oxochromen-4-yl)pyrrolidine-2-carboxylate

(1-methoxy-1-oxopropan-2-yl) (2S)-1-(2-oxochromen-4-yl)pyrrolidine-2-carboxylate (PubChem CID 10427649) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is (1-methoxy-1-oxopropan-2-yl) (2S)-1-(2-oxochromen-4-yl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(1-methoxy-1-oxopropan-2-yl) (2S)-1-(2-oxochromen-4-yl)pyrrolidine-2-carboxylate
PubChem CID10427649
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Name(1-methoxy-1-oxopropan-2-yl) (2S)-1-(2-oxochromen-4-yl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C(C)OC(=O)[C@@H]1CCCN1c1cc(=O)oc2ccccc12
InChIInChI=1S/C18H19NO6/c1-11(17(21)23-2)24-18(22)13-7-5-9-19(13)14-10-16(20)25-15-8-4-3-6-12(14)15/h3-4,6,8,10-11,13H,5,7,9H2,1-2H3/t11?,13-/m0/s1
InChIKeyZWVZMFHQMDJHKT-YUZLPWPTSA-N
XLogP1.87
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-methoxy-1-oxopropan-2-yl) (2S)-1-(2-oxochromen-4-yl)pyrrolidine-2-carboxylate?
The IUPAC name of (1-methoxy-1-oxopropan-2-yl) (2S)-1-(2-oxochromen-4-yl)pyrrolidine-2-carboxylate (CID 10427649) is (1-methoxy-1-oxopropan-2-yl) (2S)-1-(2-oxochromen-4-yl)pyrrolidine-2-carboxylate.
What is the SMILES notation for (1-methoxy-1-oxopropan-2-yl) (2S)-1-(2-oxochromen-4-yl)pyrrolidine-2-carboxylate?
The canonical SMILES for (1-methoxy-1-oxopropan-2-yl) (2S)-1-(2-oxochromen-4-yl)pyrrolidine-2-carboxylate is COC(=O)C(C)OC(=O)[C@@H]1CCCN1c1cc(=O)oc2ccccc12.
What is the InChIKey of (1-methoxy-1-oxopropan-2-yl) (2S)-1-(2-oxochromen-4-yl)pyrrolidine-2-carboxylate?
The InChIKey is ZWVZMFHQMDJHKT-YUZLPWPTSA-N. The full InChI is InChI=1S/C18H19NO6/c1-11(17(21)23-2)24-18(22)13-7-5-9-19(13)14-10-16(20)25-15-8-4-3-6-12(14)15/h3-4,6,8,10-11,13H,5,7,9H2,1-2H3/t11?,13-/m0/s1.
What are the key properties of (1-methoxy-1-oxopropan-2-yl) (2S)-1-(2-oxochromen-4-yl)pyrrolidine-2-carboxylate?
(1-methoxy-1-oxopropan-2-yl) (2S)-1-(2-oxochromen-4-yl)pyrrolidine-2-carboxylate has a molecular weight of 345.35 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxy-1-oxopropan-2-yl) (2S)-1-(2-oxochromen-4-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 10427649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).