methyl 1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-3-carboxylate

C15H19NO4 — CID 112730539

IUPACmethyl 1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)c1ccc(CN2CCC(C(=O)OC)C2)cc1
InChIInChI=1S/C15H19NO4/c1-19-14(17)12-5-3-11(4-6-12)9-16-8-7-13(10-16)15(18)20-2/h3-6,13H,7-10H2,1-2H3
InChIKeyRWGIILIJULSSBW-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.47
Rot. Bonds4

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

methyl 1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-3-carboxylate (PubChem CID 112730539) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is methyl 1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-3-carboxylate
PubChem CID112730539
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Namemethyl 1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)c1ccc(CN2CCC(C(=O)OC)C2)cc1
InChIInChI=1S/C15H19NO4/c1-19-14(17)12-5-3-11(4-6-12)9-16-8-7-13(10-16)15(18)20-2/h3-6,13H,7-10H2,1-2H3
InChIKeyRWGIILIJULSSBW-UHFFFAOYSA-N
XLogP1.47
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[(4-ethylphenyl)methyl]pyrrolidine-3-carboxylate
CID 78992354
methyl 1-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxylate
CID 112631199
methyl 1-[(4-bromophenyl)methyl]pyrrolidine-3-carboxylate
CID 112730681
methyl 4-[(4-amino-3-ethylpiperidin-1-yl)methyl]benzoate
CID 81457170
methyl 1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]piperidine-4-carboxylate
CID 122442954
methyl 4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzoate
CID 782095
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
methyl 1-[(3,5-dimethylphenyl)methyl]pyrrolidine-3-carboxylate
CID 113224754
methyl 4-[[4-(benzylcarbamoyl)piperidin-1-yl]methyl]benzoate
CID 27107110
methyl 1-[[4-(aminomethyl)phenyl]methyl]piperidine-3-carboxylate
CID 115533762
methyl 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzoate
CID 79038440
methyl (3S)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylate
CID 142605380

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-3-carboxylate (CID 112730539) is methyl 1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-3-carboxylate is COC(=O)c1ccc(CN2CCC(C(=O)OC)C2)cc1.
What is the InChIKey of methyl 1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-3-carboxylate?
The InChIKey is RWGIILIJULSSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-19-14(17)12-5-3-11(4-6-12)9-16-8-7-13(10-16)15(18)20-2/h3-6,13H,7-10H2,1-2H3.
What are the key properties of methyl 1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-3-carboxylate?
methyl 1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-3-carboxylate has a molecular weight of 277.32 g/mol, XLogP of 1.47, 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]pyrrolidine-3-carboxylate is sourced from PubChem (CID 112730539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).