benzyl 3-(2-oxo-2-piperidin-1-ylethyl)-3-(piperidine-1-carbonyl)pyrrolidine-1-carboxylate

C25H35N3O4 — CID 71854460

IUPACbenzyl 3-(2-oxo-2-piperidin-1-ylethyl)-3-(piperidine-1-carbonyl)pyrrolidine-1-carboxylate
SMILESO=C(CC1(C(=O)N2CCCCC2)CCN(C(=O)OCc2ccccc2)C1)N1CCCCC1
InChIInChI=1S/C25H35N3O4/c29-22(26-13-6-2-7-14-26)18-25(23(30)27-15-8-3-9-16-27)12-17-28(20-25)24(31)32-19-21-10-4-1-5-11-21/h1,4-5,10-11H,2-3,6-9,12-20H2
InChIKeyPGFGVVFBTBWPFX-UHFFFAOYSA-N
MW441.57 g/mol
LogP3.43
Rot. Bonds5

About benzyl 3-(2-oxo-2-piperidin-1-ylethyl)-3-(piperidine-1-carbonyl)pyrrolidine-1-carboxylate

benzyl 3-(2-oxo-2-piperidin-1-ylethyl)-3-(piperidine-1-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 71854460) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is benzyl 3-(2-oxo-2-piperidin-1-ylethyl)-3-(piperidine-1-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(2-oxo-2-piperidin-1-ylethyl)-3-(piperidine-1-carbonyl)pyrrolidine-1-carboxylate
PubChem CID71854460
Molecular FormulaC25H35N3O4
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC Namebenzyl 3-(2-oxo-2-piperidin-1-ylethyl)-3-(piperidine-1-carbonyl)pyrrolidine-1-carboxylate
SMILESO=C(CC1(C(=O)N2CCCCC2)CCN(C(=O)OCc2ccccc2)C1)N1CCCCC1
InChIInChI=1S/C25H35N3O4/c29-22(26-13-6-2-7-14-26)18-25(23(30)27-15-8-3-9-16-27)12-17-28(20-25)24(31)32-19-21-10-4-1-5-11-21/h1,4-5,10-11H,2-3,6-9,12-20H2
InChIKeyPGFGVVFBTBWPFX-UHFFFAOYSA-N
XLogP3.43
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl piperidine-1-carboxylate
CID 158057698
3-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 63146599
benzyl (3R)-3-amino-3-methylpiperidine-1-carboxylate;hydrochloride
CID 119081423
3-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 19691484
benzyl 3-amino-3-(aminomethyl)piperidine-1-carboxylate
CID 164535142
benzyl 3-amino-3-ethylpiperidine-1-carboxylate
CID 165464075
1-O-benzyl 3-O-ethyl (3S)-3-(hydroxymethyl)pyrrolidine-1,3-dicarboxylate
CID 155818759
2-(3-hydroxy-1-phenylmethoxycarbonylpiperidin-3-yl)acetic acid
CID 163342503
3-ethynyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 166000661
benzyl (3S)-3-amino-3-(fluoromethyl)pyrrolidine-1-carboxylate
CID 124634406
benzyl (3R)-3-cyano-3-hydroxypiperidine-1-carboxylate
CID 98124909
benzyl (3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 121242240

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(2-oxo-2-piperidin-1-ylethyl)-3-(piperidine-1-carbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-(2-oxo-2-piperidin-1-ylethyl)-3-(piperidine-1-carbonyl)pyrrolidine-1-carboxylate (CID 71854460) is benzyl 3-(2-oxo-2-piperidin-1-ylethyl)-3-(piperidine-1-carbonyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-(2-oxo-2-piperidin-1-ylethyl)-3-(piperidine-1-carbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-(2-oxo-2-piperidin-1-ylethyl)-3-(piperidine-1-carbonyl)pyrrolidine-1-carboxylate is O=C(CC1(C(=O)N2CCCCC2)CCN(C(=O)OCc2ccccc2)C1)N1CCCCC1.
What is the InChIKey of benzyl 3-(2-oxo-2-piperidin-1-ylethyl)-3-(piperidine-1-carbonyl)pyrrolidine-1-carboxylate?
The InChIKey is PGFGVVFBTBWPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O4/c29-22(26-13-6-2-7-14-26)18-25(23(30)27-15-8-3-9-16-27)12-17-28(20-25)24(31)32-19-21-10-4-1-5-11-21/h1,4-5,10-11H,2-3,6-9,12-20H2.
What are the key properties of benzyl 3-(2-oxo-2-piperidin-1-ylethyl)-3-(piperidine-1-carbonyl)pyrrolidine-1-carboxylate?
benzyl 3-(2-oxo-2-piperidin-1-ylethyl)-3-(piperidine-1-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 441.57 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(2-oxo-2-piperidin-1-ylethyl)-3-(piperidine-1-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 71854460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).