[4-(methoxycarbonylamino)phenyl] (3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate

C19H19N3O5 — CID 97062632

IUPAC[4-(methoxycarbonylamino)phenyl] (3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)Nc1ccc(OC(=O)[C@H]2CC(=O)N(Cc3ccccn3)C2)cc1
InChIInChI=1S/C19H19N3O5/c1-26-19(25)21-14-5-7-16(8-6-14)27-18(24)13-10-17(23)22(11-13)12-15-4-2-3-9-20-15/h2-9,13H,10-12H2,1H3,(H,21,25)/t13-/m0/s1
InChIKeyYWOOXKYAPQKYEX-ZDUSSCGKSA-N
MW369.38 g/mol
LogP2.21
Rot. Bonds5

About [4-(methoxycarbonylamino)phenyl] (3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate

[4-(methoxycarbonylamino)phenyl] (3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate (PubChem CID 97062632) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is [4-(methoxycarbonylamino)phenyl] (3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[4-(methoxycarbonylamino)phenyl] (3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate
PubChem CID97062632
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Name[4-(methoxycarbonylamino)phenyl] (3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)Nc1ccc(OC(=O)[C@H]2CC(=O)N(Cc3ccccn3)C2)cc1
InChIInChI=1S/C19H19N3O5/c1-26-19(25)21-14-5-7-16(8-6-14)27-18(24)13-10-17(23)22(11-13)12-15-4-2-3-9-20-15/h2-9,13H,10-12H2,1H3,(H,21,25)/t13-/m0/s1
InChIKeyYWOOXKYAPQKYEX-ZDUSSCGKSA-N
XLogP2.21
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[(3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]amino]benzoate
CID 51940737
N-[4-(diethylamino)phenyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 113183968
(5-chloro-2-methylphenyl) 5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate
CID 71987180
methyl 3-[[(3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]amino]benzoate
CID 51940747
(3R)-N-[(2R)-1-methoxypropan-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 95129903
N-(3-methoxy-2-methyl-4-pyridinyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 157020157
N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 55873682
(3R)-N-(5-methyl-2-pyridinyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 38418060
N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 60529499
(3R)-N-(4-methyl-1,3-thiazol-2-yl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 38825226
N-[2-(2-methoxyphenyl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 113183926
methyl 4-chloro-3-[[5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]amino]benzoate
CID 55811455

Frequently Asked Questions

What is the IUPAC name of [4-(methoxycarbonylamino)phenyl] (3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate?
The IUPAC name of [4-(methoxycarbonylamino)phenyl] (3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate (CID 97062632) is [4-(methoxycarbonylamino)phenyl] (3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for [4-(methoxycarbonylamino)phenyl] (3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for [4-(methoxycarbonylamino)phenyl] (3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate is COC(=O)Nc1ccc(OC(=O)[C@H]2CC(=O)N(Cc3ccccn3)C2)cc1.
What is the InChIKey of [4-(methoxycarbonylamino)phenyl] (3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate?
The InChIKey is YWOOXKYAPQKYEX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-26-19(25)21-14-5-7-16(8-6-14)27-18(24)13-10-17(23)22(11-13)12-15-4-2-3-9-20-15/h2-9,13H,10-12H2,1H3,(H,21,25)/t13-/m0/s1.
What are the key properties of [4-(methoxycarbonylamino)phenyl] (3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate?
[4-(methoxycarbonylamino)phenyl] (3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate has a molecular weight of 369.38 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methoxycarbonylamino)phenyl] (3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 97062632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).