benzyl 2-[2-(2-chloro-4-phenyl-3-pyridinyl)acetyl]pyrrolidine-1-carboxylate

C25H23ClN2O3 — CID 58208757

IUPACbenzyl 2-[2-(2-chloro-4-phenyl-3-pyridinyl)acetyl]pyrrolidine-1-carboxylate
SMILESO=C(Cc1c(-c2ccccc2)ccnc1Cl)C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C25H23ClN2O3/c26-24-21(20(13-14-27-24)19-10-5-2-6-11-19)16-23(29)22-12-7-15-28(22)25(30)31-17-18-8-3-1-4-9-18/h1-6,8-11,13-14,22H,7,12,15-17H2
InChIKeyICCOADIICFLQOZ-UHFFFAOYSA-N
MW434.92 g/mol
LogP5.31
Rot. Bonds6

About benzyl 2-[2-(2-chloro-4-phenyl-3-pyridinyl)acetyl]pyrrolidine-1-carboxylate

benzyl 2-[2-(2-chloro-4-phenyl-3-pyridinyl)acetyl]pyrrolidine-1-carboxylate (PubChem CID 58208757) has the molecular formula C25H23ClN2O3 and a molecular weight of 434.92 g/mol. Its IUPAC name is benzyl 2-[2-(2-chloro-4-phenyl-3-pyridinyl)acetyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[2-(2-chloro-4-phenyl-3-pyridinyl)acetyl]pyrrolidine-1-carboxylate
PubChem CID58208757
Molecular FormulaC25H23ClN2O3
Molecular Weight434.92 g/mol
Exact Mass434.14
IUPAC Namebenzyl 2-[2-(2-chloro-4-phenyl-3-pyridinyl)acetyl]pyrrolidine-1-carboxylate
SMILESO=C(Cc1c(-c2ccccc2)ccnc1Cl)C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C25H23ClN2O3/c26-24-21(20(13-14-27-24)19-10-5-2-6-11-19)16-23(29)22-12-7-15-28(22)25(30)31-17-18-8-3-1-4-9-18/h1-6,8-11,13-14,22H,7,12,15-17H2
InChIKeyICCOADIICFLQOZ-UHFFFAOYSA-N
XLogP5.31
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.92
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[amino-(1-phenylmethoxycarbonylpyrrolidin-2-yl)methylidene]azanium chloride
CID 135905283
benzyl 2-benzoylpyrrolidine-1-carboxylate
CID 110357682
benzyl (2S)-2-(cyclopentylcarbamoyl)pyrrolidine-1-carboxylate
CID 759070
benzyl (2R)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 667614
benzyl (2R)-2-acetylpiperidine-1-carboxylate
CID 89477385
benzyl (2S)-2-[(2S)-2-aminopropanoyl]pyrrolidine-1-carboxylate
CID 10869549
benzyl (2S)-2-pyridin-2-ylpyrrolidine-1-carboxylate
CID 14814122
1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]azetidine-2-carboxylic acid
CID 14499798
1-O-benzyl 2-O-(2-phenylethyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 139386187
(2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carbothioic S-acid
CID 22853357
benzyl (2S)-2-(aminomethylcarbamoyl)pyrrolidine-1-carboxylate
CID 90822117
1-O-benzyl 2-O-[[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxymethyl]-2-pyridinyl]methyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 10603664

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-(2-chloro-4-phenyl-3-pyridinyl)acetyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[2-(2-chloro-4-phenyl-3-pyridinyl)acetyl]pyrrolidine-1-carboxylate (CID 58208757) is benzyl 2-[2-(2-chloro-4-phenyl-3-pyridinyl)acetyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[2-(2-chloro-4-phenyl-3-pyridinyl)acetyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[2-(2-chloro-4-phenyl-3-pyridinyl)acetyl]pyrrolidine-1-carboxylate is O=C(Cc1c(-c2ccccc2)ccnc1Cl)C1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[2-(2-chloro-4-phenyl-3-pyridinyl)acetyl]pyrrolidine-1-carboxylate?
The InChIKey is ICCOADIICFLQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O3/c26-24-21(20(13-14-27-24)19-10-5-2-6-11-19)16-23(29)22-12-7-15-28(22)25(30)31-17-18-8-3-1-4-9-18/h1-6,8-11,13-14,22H,7,12,15-17H2.
What are the key properties of benzyl 2-[2-(2-chloro-4-phenyl-3-pyridinyl)acetyl]pyrrolidine-1-carboxylate?
benzyl 2-[2-(2-chloro-4-phenyl-3-pyridinyl)acetyl]pyrrolidine-1-carboxylate has a molecular weight of 434.92 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-(2-chloro-4-phenyl-3-pyridinyl)acetyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58208757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).