methyl 1-[(4-methoxycarbonylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate

C15H17NO5 — CID 50873960

IUPACmethyl 1-[(4-methoxycarbonylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)c1ccc(CN2CC(C(=O)OC)CC2=O)cc1
InChIInChI=1S/C15H17NO5/c1-20-14(18)11-5-3-10(4-6-11)8-16-9-12(7-13(16)17)15(19)21-2/h3-6,12H,7-9H2,1-2H3
InChIKeyDCQHHHOQZYBJLQ-UHFFFAOYSA-N
MW291.30 g/mol
LogP0.99
Rot. Bonds4

About methyl 1-[(4-methoxycarbonylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate

methyl 1-[(4-methoxycarbonylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 50873960) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is methyl 1-[(4-methoxycarbonylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-methoxycarbonylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID50873960
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Namemethyl 1-[(4-methoxycarbonylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)c1ccc(CN2CC(C(=O)OC)CC2=O)cc1
InChIInChI=1S/C15H17NO5/c1-20-14(18)11-5-3-10(4-6-11)8-16-9-12(7-13(16)17)15(19)21-2/h3-6,12H,7-9H2,1-2H3
InChIKeyDCQHHHOQZYBJLQ-UHFFFAOYSA-N
XLogP0.99
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 42881896
methyl 4-[[(3R)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 8018544
methyl 4-[[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 8018551
N-methoxymethanamine;methyl 1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 123682959
methyl 5-oxo-1-[(4-propoxyphenyl)methyl]pyrrolidine-3-carboxylate
CID 154854179
methyl (3S)-1-[(3-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 91664291
methyl 1-[2-(4-ethylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168693211
methyl 1-[(3-aminophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 168694329
methyl (3R)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylate
CID 42579837
(4-methoxycarbonylphenyl) (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7956880
(3S)-1-[[4-(methylcarbamoyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 95132360
methyl (3S)-1-ethyl-5-oxopyrrolidine-3-carboxylate
CID 42579819

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-methoxycarbonylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[(4-methoxycarbonylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate (CID 50873960) is methyl 1-[(4-methoxycarbonylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[(4-methoxycarbonylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[(4-methoxycarbonylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate is COC(=O)c1ccc(CN2CC(C(=O)OC)CC2=O)cc1.
What is the InChIKey of methyl 1-[(4-methoxycarbonylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is DCQHHHOQZYBJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c1-20-14(18)11-5-3-10(4-6-11)8-16-9-12(7-13(16)17)15(19)21-2/h3-6,12H,7-9H2,1-2H3.
What are the key properties of methyl 1-[(4-methoxycarbonylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
methyl 1-[(4-methoxycarbonylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 291.30 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-methoxycarbonylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 50873960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).