methyl 4-[[(4-hydroxypyrrolidine-2-carbonyl)amino]methyl]benzoate

C14H18N2O4 — CID 61274532

IUPACmethyl 4-[[(4-hydroxypyrrolidine-2-carbonyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)C2CC(O)CN2)cc1
InChIInChI=1S/C14H18N2O4/c1-20-14(19)10-4-2-9(3-5-10)7-16-13(18)12-6-11(17)8-15-12/h2-5,11-12,15,17H,6-8H2,1H3,(H,16,18)
InChIKeyPGCBZURLQBRAQG-UHFFFAOYSA-N
MW278.31 g/mol
LogP-0.19
Rot. Bonds4

About methyl 4-[[(4-hydroxypyrrolidine-2-carbonyl)amino]methyl]benzoate

methyl 4-[[(4-hydroxypyrrolidine-2-carbonyl)amino]methyl]benzoate (PubChem CID 61274532) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is methyl 4-[[(4-hydroxypyrrolidine-2-carbonyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(4-hydroxypyrrolidine-2-carbonyl)amino]methyl]benzoate
PubChem CID61274532
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Namemethyl 4-[[(4-hydroxypyrrolidine-2-carbonyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)C2CC(O)CN2)cc1
InChIInChI=1S/C14H18N2O4/c1-20-14(19)10-4-2-9(3-5-10)7-16-13(18)12-6-11(17)8-15-12/h2-5,11-12,15,17H,6-8H2,1H3,(H,16,18)
InChIKeyPGCBZURLQBRAQG-UHFFFAOYSA-N
XLogP-0.19
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[(4-methoxypyrrolidine-2-carbonyl)amino]methyl]benzoate
CID 61274724
(2R,4S)-4-hydroxy-N-[[4-(methoxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 125138978
(2S,4R)-N-[(4-bromophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 121231100
(2S,4R)-N-benzyl-4-hydroxypyrrolidine-2-carboxamide
CID 15482052
4-hydroxy-N-[(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119716379
(2R,4S)-4-hydroxy-N-[(3-methoxy-4-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 124688746
(2R,4R)-4-hydroxy-N-[[4-(2-methoxyphenoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 124685831
methyl 4-[[(5-oxopiperazine-2-carbonyl)amino]methyl]benzoate
CID 107435812
(2S,4S)-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 125150529
4-hydroxy-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 119691568
4-hydroxy-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119691567
4-hydroxy-N-[[4-(2-methylpropanoylamino)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119701214

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(4-hydroxypyrrolidine-2-carbonyl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[(4-hydroxypyrrolidine-2-carbonyl)amino]methyl]benzoate (CID 61274532) is methyl 4-[[(4-hydroxypyrrolidine-2-carbonyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(4-hydroxypyrrolidine-2-carbonyl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(4-hydroxypyrrolidine-2-carbonyl)amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)C2CC(O)CN2)cc1.
What is the InChIKey of methyl 4-[[(4-hydroxypyrrolidine-2-carbonyl)amino]methyl]benzoate?
The InChIKey is PGCBZURLQBRAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-20-14(19)10-4-2-9(3-5-10)7-16-13(18)12-6-11(17)8-15-12/h2-5,11-12,15,17H,6-8H2,1H3,(H,16,18).
What are the key properties of methyl 4-[[(4-hydroxypyrrolidine-2-carbonyl)amino]methyl]benzoate?
methyl 4-[[(4-hydroxypyrrolidine-2-carbonyl)amino]methyl]benzoate has a molecular weight of 278.31 g/mol, XLogP of -0.19, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(4-hydroxypyrrolidine-2-carbonyl)amino]methyl]benzoate is sourced from PubChem (CID 61274532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).