benzyl (3R)-3-butyl-4-oxopiperidine-1-carboxylate

C17H23NO3 — CID 124678777

IUPACbenzyl (3R)-3-butyl-4-oxopiperidine-1-carboxylate
SMILESCCCC[C@@H]1CN(C(=O)OCc2ccccc2)CCC1=O
InChIInChI=1S/C17H23NO3/c1-2-3-9-15-12-18(11-10-16(15)19)17(20)21-13-14-7-5-4-6-8-14/h4-8,15H,2-3,9-13H2,1H3/t15-/m1/s1
InChIKeyPKBQXXIWEULXLH-OAHLLOKOSA-N
MW289.37 g/mol
LogP3.40
Rot. Bonds5

About benzyl (3R)-3-butyl-4-oxopiperidine-1-carboxylate

benzyl (3R)-3-butyl-4-oxopiperidine-1-carboxylate (PubChem CID 124678777) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is benzyl (3R)-3-butyl-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-butyl-4-oxopiperidine-1-carboxylate
PubChem CID124678777
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Namebenzyl (3R)-3-butyl-4-oxopiperidine-1-carboxylate
SMILESCCCC[C@@H]1CN(C(=O)OCc2ccccc2)CCC1=O
InChIInChI=1S/C17H23NO3/c1-2-3-9-15-12-18(11-10-16(15)19)17(20)21-13-14-7-5-4-6-8-14/h4-8,15H,2-3,9-13H2,1H3/t15-/m1/s1
InChIKeyPKBQXXIWEULXLH-OAHLLOKOSA-N
XLogP3.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 4-oxo-3-propylpiperidine-1-carboxylate
CID 91755235
4-oxo-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
CID 53249825
benzyl 3-isocyano-4-oxopiperidine-1-carboxylate
CID 123682168
benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopiperidine-1-carboxylate
CID 52915467
benzyl (3S)-3-cyano-4-oxopiperidine-1-carboxylate
CID 86312007
benzyl (3S)-3-(2-methoxy-2-oxoethyl)-4-oxopiperidine-1-carboxylate;trifluoromethylbenzene
CID 143554181
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl 4-pentylpiperazine-1-carboxylate
CID 20795377
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 3-methyl-5-oxopiperidine-1-carboxylate
CID 163219670
benzyl (4aS,7aS)-7-oxo-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate
CID 86591297

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-butyl-4-oxopiperidine-1-carboxylate?
The IUPAC name of benzyl (3R)-3-butyl-4-oxopiperidine-1-carboxylate (CID 124678777) is benzyl (3R)-3-butyl-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for benzyl (3R)-3-butyl-4-oxopiperidine-1-carboxylate?
The canonical SMILES for benzyl (3R)-3-butyl-4-oxopiperidine-1-carboxylate is CCCC[C@@H]1CN(C(=O)OCc2ccccc2)CCC1=O.
What is the InChIKey of benzyl (3R)-3-butyl-4-oxopiperidine-1-carboxylate?
The InChIKey is PKBQXXIWEULXLH-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H23NO3/c1-2-3-9-15-12-18(11-10-16(15)19)17(20)21-13-14-7-5-4-6-8-14/h4-8,15H,2-3,9-13H2,1H3/t15-/m1/s1.
What are the key properties of benzyl (3R)-3-butyl-4-oxopiperidine-1-carboxylate?
benzyl (3R)-3-butyl-4-oxopiperidine-1-carboxylate has a molecular weight of 289.37 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-butyl-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 124678777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).