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

C18H19NO5 — CID 171388451

IUPACmethyl (2S)-1-[2-(7-methyl-2-oxochromen-4-yl)acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)Cc1cc(=O)oc2cc(C)ccc12
InChIInChI=1S/C18H19NO5/c1-11-5-6-13-12(10-17(21)24-15(13)8-11)9-16(20)19-7-3-4-14(19)18(22)23-2/h5-6,8,10,14H,3-4,7,9H2,1-2H3/t14-/m0/s1
InChIKeyPVBFBGFSKKTYQN-AWEZNQCLSA-N
MW329.35 g/mol
LogP1.81
Rot. Bonds3

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

methyl (2S)-1-[2-(7-methyl-2-oxochromen-4-yl)acetyl]pyrrolidine-2-carboxylate (PubChem CID 171388451) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is methyl (2S)-1-[2-(7-methyl-2-oxochromen-4-yl)acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[2-(7-methyl-2-oxochromen-4-yl)acetyl]pyrrolidine-2-carboxylate
PubChem CID171388451
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Namemethyl (2S)-1-[2-(7-methyl-2-oxochromen-4-yl)acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)Cc1cc(=O)oc2cc(C)ccc12
InChIInChI=1S/C18H19NO5/c1-11-5-6-13-12(10-17(21)24-15(13)8-11)9-16(20)19-7-3-4-14(19)18(22)23-2/h5-6,8,10,14H,3-4,7,9H2,1-2H3/t14-/m0/s1
InChIKeyPVBFBGFSKKTYQN-AWEZNQCLSA-N
XLogP1.81
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]chromen-2-one
CID 41180165
methyl 1-[(7-methyl-2-oxochromen-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 47029505
methyl (2R)-1-[2-(2,5-dimethylphenyl)acetyl]piperidine-2-carboxylate
CID 79835771
(7-methyl-2-oxochromen-4-yl)methyl (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2482740
1-[2-(6-methyl-1-benzofuran-3-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 43239499
(2S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 71464412
7-methyl-4-[2-oxo-2-(4-pyrimidin-2-yloxypiperidin-1-yl)ethyl]chromen-2-one
CID 171906546
ethyl (3R)-1-[(7-methyl-2-oxochromen-4-yl)methyl]piperidine-3-carboxylate
CID 2468520
methyl 1-[2-(2,5-dimethylphenyl)sulfanylacetyl]pyrrolidine-2-carboxylate
CID 43410178
3-(7-methyl-2-oxochromen-4-yl)-2-oxopropanoic acid
CID 12820491
2-(7-methyl-2-oxochromen-4-yl)-N-propan-2-ylacetamide
CID 40805355
7-methyl-4-[[3-(methylamino)piperidin-1-yl]methyl]chromen-2-one
CID 62547237

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[2-(7-methyl-2-oxochromen-4-yl)acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[2-(7-methyl-2-oxochromen-4-yl)acetyl]pyrrolidine-2-carboxylate (CID 171388451) is methyl (2S)-1-[2-(7-methyl-2-oxochromen-4-yl)acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[2-(7-methyl-2-oxochromen-4-yl)acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[2-(7-methyl-2-oxochromen-4-yl)acetyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)Cc1cc(=O)oc2cc(C)ccc12.
What is the InChIKey of methyl (2S)-1-[2-(7-methyl-2-oxochromen-4-yl)acetyl]pyrrolidine-2-carboxylate?
The InChIKey is PVBFBGFSKKTYQN-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19NO5/c1-11-5-6-13-12(10-17(21)24-15(13)8-11)9-16(20)19-7-3-4-14(19)18(22)23-2/h5-6,8,10,14H,3-4,7,9H2,1-2H3/t14-/m0/s1.
What are the key properties of methyl (2S)-1-[2-(7-methyl-2-oxochromen-4-yl)acetyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[2-(7-methyl-2-oxochromen-4-yl)acetyl]pyrrolidine-2-carboxylate has a molecular weight of 329.35 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[2-(7-methyl-2-oxochromen-4-yl)acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 171388451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).