butyl 4-oxopiperidine-3-carboxylate

C10H17NO3 — CID 139747307

IUPACbutyl 4-oxopiperidine-3-carboxylate
SMILESCCCCOC(=O)C1CNCCC1=O
InChIInChI=1S/C10H17NO3/c1-2-3-6-14-10(13)8-7-11-5-4-9(8)12/h8,11H,2-7H2,1H3
InChIKeyPVERVBMKTITELS-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.51
Rot. Bonds4

About butyl 4-oxopiperidine-3-carboxylate

butyl 4-oxopiperidine-3-carboxylate (PubChem CID 139747307) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is butyl 4-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Namebutyl 4-oxopiperidine-3-carboxylate
PubChem CID139747307
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Namebutyl 4-oxopiperidine-3-carboxylate
SMILESCCCCOC(=O)C1CNCCC1=O
InChIInChI=1S/C10H17NO3/c1-2-3-6-14-10(13)8-7-11-5-4-9(8)12/h8,11H,2-7H2,1H3
InChIKeyPVERVBMKTITELS-UHFFFAOYSA-N
XLogP0.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R)-4-oxoazepane-3-carboxylate
CID 34178972
ethyl 4-oxoazepane-3-carboxylate;hydrochloride
CID 22386148
methyl (3S)-4-oxopiperidine-3-carboxylate
CID 7005146
butyl 8-chloro-2,3,4,5-tetrahydro-1H-3-benzazepine-5-carboxylate
CID 154124962
butan-2-one;methyl 4-oxopiperidine-3-carboxylate
CID 142505311
butyl 1-acetyl-4-oxopiperidine-3-carboxylate
CID 15529904
tert-butyl 4-oxopiperidine-3-carboxylate;hydrochloride
CID 133061563
butyl 4-oxoazetidine-2-carboxylate
CID 70500424
pentyl piperazine-2-carboxylate
CID 173092252
4-(4-butoxycarbonyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)cyclohexane-1-carboxylic acid
CID 139652839
heptyl piperidine-3-carboxylate
CID 13360541
butyl 2-(azetidin-3-yl)propanoate
CID 116682648

Frequently Asked Questions

What is the IUPAC name of butyl 4-oxopiperidine-3-carboxylate?
The IUPAC name of butyl 4-oxopiperidine-3-carboxylate (CID 139747307) is butyl 4-oxopiperidine-3-carboxylate.
What is the SMILES notation for butyl 4-oxopiperidine-3-carboxylate?
The canonical SMILES for butyl 4-oxopiperidine-3-carboxylate is CCCCOC(=O)C1CNCCC1=O.
What is the InChIKey of butyl 4-oxopiperidine-3-carboxylate?
The InChIKey is PVERVBMKTITELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-2-3-6-14-10(13)8-7-11-5-4-9(8)12/h8,11H,2-7H2,1H3.
What are the key properties of butyl 4-oxopiperidine-3-carboxylate?
butyl 4-oxopiperidine-3-carboxylate has a molecular weight of 199.25 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-oxopiperidine-3-carboxylate is sourced from PubChem (CID 139747307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).