(2S)-1-[2-(4-ethyl-2-oxochromen-7-yl)oxyacetyl]pyrrolidine-2-carboxylic acid

C18H19NO6 — CID 6352010

IUPAC(2S)-1-[2-(4-ethyl-2-oxochromen-7-yl)oxyacetyl]pyrrolidine-2-carboxylic acid
SMILESCCc1cc(=O)oc2cc(OCC(=O)N3CCC[C@H]3C(=O)O)ccc12
InChIInChI=1S/C18H19NO6/c1-2-11-8-17(21)25-15-9-12(5-6-13(11)15)24-10-16(20)19-7-3-4-14(19)18(22)23/h5-6,8-9,14H,2-4,7,10H2,1H3,(H,22,23)/t14-/m0/s1
InChIKeyHCRYDULCGOGIKS-AWEZNQCLSA-N
MW345.35 g/mol
LogP1.81
Rot. Bonds5

About (2S)-1-[2-(4-ethyl-2-oxochromen-7-yl)oxyacetyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-(4-ethyl-2-oxochromen-7-yl)oxyacetyl]pyrrolidine-2-carboxylic acid (PubChem CID 6352010) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is (2S)-1-[2-(4-ethyl-2-oxochromen-7-yl)oxyacetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(4-ethyl-2-oxochromen-7-yl)oxyacetyl]pyrrolidine-2-carboxylic acid
PubChem CID6352010
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Name(2S)-1-[2-(4-ethyl-2-oxochromen-7-yl)oxyacetyl]pyrrolidine-2-carboxylic acid
SMILESCCc1cc(=O)oc2cc(OCC(=O)N3CCC[C@H]3C(=O)O)ccc12
InChIInChI=1S/C18H19NO6/c1-2-11-8-17(21)25-15-9-12(5-6-13(11)15)24-10-16(20)19-7-3-4-14(19)18(22)23/h5-6,8-9,14H,2-4,7,10H2,1H3,(H,22,23)/t14-/m0/s1
InChIKeyHCRYDULCGOGIKS-AWEZNQCLSA-N
XLogP1.81
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(4-ethyl-2-oxochromen-7-yl)oxyacetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(4-ethyl-2-oxochromen-7-yl)oxyacetyl]pyrrolidine-2-carboxylic acid (CID 6352010) is (2S)-1-[2-(4-ethyl-2-oxochromen-7-yl)oxyacetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(4-ethyl-2-oxochromen-7-yl)oxyacetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(4-ethyl-2-oxochromen-7-yl)oxyacetyl]pyrrolidine-2-carboxylic acid is CCc1cc(=O)oc2cc(OCC(=O)N3CCC[C@H]3C(=O)O)ccc12.
What is the InChIKey of (2S)-1-[2-(4-ethyl-2-oxochromen-7-yl)oxyacetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HCRYDULCGOGIKS-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19NO6/c1-2-11-8-17(21)25-15-9-12(5-6-13(11)15)24-10-16(20)19-7-3-4-14(19)18(22)23/h5-6,8-9,14H,2-4,7,10H2,1H3,(H,22,23)/t14-/m0/s1.
What are the key properties of (2S)-1-[2-(4-ethyl-2-oxochromen-7-yl)oxyacetyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-(4-ethyl-2-oxochromen-7-yl)oxyacetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 345.35 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(4-ethyl-2-oxochromen-7-yl)oxyacetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 6352010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).