methyl (2S)-1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]pyrrolidine-2-carboxylate

C20H25NO4 — CID 97005010

IUPACmethyl (2S)-1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1Cc1cc(=O)oc2cc(C)c(C(C)C)cc12
InChIInChI=1S/C20H25NO4/c1-12(2)15-10-16-14(9-19(22)25-18(16)8-13(15)3)11-21-7-5-6-17(21)20(23)24-4/h8-10,12,17H,5-7,11H2,1-4H3/t17-/m0/s1
InChIKeyGWXOBAPIOUIAOK-KRWDZBQOSA-N
MW343.42 g/mol
LogP3.36
Rot. Bonds4

About methyl (2S)-1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]pyrrolidine-2-carboxylate (PubChem CID 97005010) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is methyl (2S)-1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]pyrrolidine-2-carboxylate
PubChem CID97005010
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Namemethyl (2S)-1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1Cc1cc(=O)oc2cc(C)c(C(C)C)cc12
InChIInChI=1S/C20H25NO4/c1-12(2)15-10-16-14(9-19(22)25-18(16)8-13(15)3)11-21-7-5-6-17(21)20(23)24-4/h8-10,12,17H,5-7,11H2,1-4H3/t17-/m0/s1
InChIKeyGWXOBAPIOUIAOK-KRWDZBQOSA-N
XLogP3.36
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.36
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

methyl (2S)-1-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperidine-2-carboxylate
CID 34923696
methyl 1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]piperidine-2-carboxylate
CID 42893227
ethyl 1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]piperidine-3-carboxylate
CID 4261789
4-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 78721457
7-methyl-4-[[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]methyl]-6-propan-2-ylchromen-2-one
CID 27248157
4-[[(1-benzylpiperidin-4-yl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 9256328
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7939948
methyl (3R)-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758306
methyl 1-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]piperidine-4-carboxylate
CID 2540473
methyl (2S)-1-[2-(7-methyl-2-oxochromen-4-yl)acetyl]pyrrolidine-2-carboxylate
CID 171388451
4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 2653842
ethyl (3R)-1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]piperidin-1-ium-3-carboxylate
CID 2463919

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]pyrrolidine-2-carboxylate (CID 97005010) is methyl (2S)-1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1Cc1cc(=O)oc2cc(C)c(C(C)C)cc12.
What is the InChIKey of methyl (2S)-1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is GWXOBAPIOUIAOK-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25NO4/c1-12(2)15-10-16-14(9-19(22)25-18(16)8-13(15)3)11-21-7-5-6-17(21)20(23)24-4/h8-10,12,17H,5-7,11H2,1-4H3/t17-/m0/s1.
What are the key properties of methyl (2S)-1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 343.42 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 97005010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).