benzyl 2-[3-(2-hydroxy-3-methoxycarbonylanilino)-2-pyridinyl]pyrrolidine-1-carboxylate

C25H25N3O5 — CID 151613547

IUPACbenzyl 2-[3-(2-hydroxy-3-methoxycarbonylanilino)-2-pyridinyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)c1cccc(Nc2cccnc2C2CCCN2C(=O)OCc2ccccc2)c1O
InChIInChI=1S/C25H25N3O5/c1-32-24(30)18-10-5-11-20(23(18)29)27-19-12-6-14-26-22(19)21-13-7-15-28(21)25(31)33-16-17-8-3-2-4-9-17/h2-6,8-12,14,21,27,29H,7,13,15-16H2,1H3
InChIKeyQMZVSDSKVQVTFV-UHFFFAOYSA-N
MW447.49 g/mol
LogP4.79
Rot. Bonds6

About benzyl 2-[3-(2-hydroxy-3-methoxycarbonylanilino)-2-pyridinyl]pyrrolidine-1-carboxylate

benzyl 2-[3-(2-hydroxy-3-methoxycarbonylanilino)-2-pyridinyl]pyrrolidine-1-carboxylate (PubChem CID 151613547) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is benzyl 2-[3-(2-hydroxy-3-methoxycarbonylanilino)-2-pyridinyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[3-(2-hydroxy-3-methoxycarbonylanilino)-2-pyridinyl]pyrrolidine-1-carboxylate
PubChem CID151613547
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Namebenzyl 2-[3-(2-hydroxy-3-methoxycarbonylanilino)-2-pyridinyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)c1cccc(Nc2cccnc2C2CCCN2C(=O)OCc2ccccc2)c1O
InChIInChI=1S/C25H25N3O5/c1-32-24(30)18-10-5-11-20(23(18)29)27-19-12-6-14-26-22(19)21-13-7-15-28(21)25(31)33-16-17-8-3-2-4-9-17/h2-6,8-12,14,21,27,29H,7,13,15-16H2,1H3
InChIKeyQMZVSDSKVQVTFV-UHFFFAOYSA-N
XLogP4.79
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-(2-anilino-3-pyridinyl)pyrrolidine-1-carboxylate
CID 102540544
benzyl (2S)-2-pyridin-2-ylpyrrolidine-1-carboxylate
CID 14814122
benzyl 2-(3-fluoro-4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 66621283
benzyl 2-(2-pyrrolidin-1-yl-3-pyridinyl)piperidine-1-carboxylate
CID 102541489
benzyl 2-(2-piperazin-1-yl-3-pyridinyl)pyrrolidine-1-carboxylate
CID 102541660
benzyl (2S)-2-[4-(hydroxymethyl)-1,3-oxazol-5-yl]pyrrolidine-1-carboxylate;methyl 5-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1,3-oxazole-4-carboxylate
CID 161017146
benzyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 137320135
benzyl 2-[6-(methylamino)-3-pyridinyl]piperidine-1-carboxylate
CID 102539733
benzyl (2S)-2-(5-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate
CID 59548510
5-methyl-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1,3-oxazole-4-carboxylic acid
CID 85274193
benzyl 2-(2-aminophenyl)pyrrolidine-1-carboxylate
CID 175376417
benzyl (2S)-2-[(E,1R)-1-hydroxy-4-methoxy-4-oxobut-2-enyl]pyrrolidine-1-carboxylate
CID 71512342

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-(2-hydroxy-3-methoxycarbonylanilino)-2-pyridinyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[3-(2-hydroxy-3-methoxycarbonylanilino)-2-pyridinyl]pyrrolidine-1-carboxylate (CID 151613547) is benzyl 2-[3-(2-hydroxy-3-methoxycarbonylanilino)-2-pyridinyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[3-(2-hydroxy-3-methoxycarbonylanilino)-2-pyridinyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[3-(2-hydroxy-3-methoxycarbonylanilino)-2-pyridinyl]pyrrolidine-1-carboxylate is COC(=O)c1cccc(Nc2cccnc2C2CCCN2C(=O)OCc2ccccc2)c1O.
What is the InChIKey of benzyl 2-[3-(2-hydroxy-3-methoxycarbonylanilino)-2-pyridinyl]pyrrolidine-1-carboxylate?
The InChIKey is QMZVSDSKVQVTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5/c1-32-24(30)18-10-5-11-20(23(18)29)27-19-12-6-14-26-22(19)21-13-7-15-28(21)25(31)33-16-17-8-3-2-4-9-17/h2-6,8-12,14,21,27,29H,7,13,15-16H2,1H3.
What are the key properties of benzyl 2-[3-(2-hydroxy-3-methoxycarbonylanilino)-2-pyridinyl]pyrrolidine-1-carboxylate?
benzyl 2-[3-(2-hydroxy-3-methoxycarbonylanilino)-2-pyridinyl]pyrrolidine-1-carboxylate has a molecular weight of 447.49 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-(2-hydroxy-3-methoxycarbonylanilino)-2-pyridinyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 151613547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).