3-acetylpiperidine-3-carboxylic acid;4,1-benzoxazepine

C17H20N2O4 — CID 67721358

IUPAC3-acetylpiperidine-3-carboxylic acid;4,1-benzoxazepine
SMILESC1=COC=c2ccccc2=N1.CC(=O)C1(C(=O)O)CCCNC1
InChIInChI=1S/C9H7NO.C8H13NO3/c1-2-4-9-8(3-1)7-11-6-5-10-9;1-6(10)8(7(11)12)3-2-4-9-5-8/h1-7H;9H,2-5H2,1H3,(H,11,12)
InChIKeyPKTDRABFHQJRIO-UHFFFAOYSA-N
MW316.36 g/mol
LogP0.58
Rot. Bonds2

About 3-acetylpiperidine-3-carboxylic acid;4,1-benzoxazepine

3-acetylpiperidine-3-carboxylic acid;4,1-benzoxazepine (PubChem CID 67721358) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 3-acetylpiperidine-3-carboxylic acid;4,1-benzoxazepine.

Molecular Properties

Compound Name3-acetylpiperidine-3-carboxylic acid;4,1-benzoxazepine
PubChem CID67721358
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name3-acetylpiperidine-3-carboxylic acid;4,1-benzoxazepine
SMILESC1=COC=c2ccccc2=N1.CC(=O)C1(C(=O)O)CCCNC1
InChIInChI=1S/C9H7NO.C8H13NO3/c1-2-4-9-8(3-1)7-11-6-5-10-9;1-6(10)8(7(11)12)3-2-4-9-5-8/h1-7H;9H,2-5H2,1H3,(H,11,12)
InChIKeyPKTDRABFHQJRIO-UHFFFAOYSA-N
XLogP0.58
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-O'-benzyl 3-O-ethyl piperidine-3,3-dicarboxylate
CID 22078511
1-benzyl-3-[(3-methylpiperidin-3-yl)methyl]urea
CID 107654302
3-anilinopiperidine-3-carboxylic acid
CID 131691987
3-naphthalen-2-ylpiperidine-3-carboxylic acid
CID 117050280
3-benzyl-N,N-dimethylpiperidine-3-carboxamide
CID 86184563
3-(3-cyanophenyl)piperidine-3-carboxylic acid
CID 117050284
(2-methylmorpholin-2-yl)-phenylmethanone
CID 175405520
1-(2-phenylpyrrolidin-2-yl)ethanone
CID 91015511
ethyl (3S)-3-benzylpiperidine-3-carboxylate
CID 10800527
3-[(3-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 63132717
methyl 3-(3-phenylpiperidin-3-yl)propanoate
CID 12701342
3-hydroxy-N-(3-methylphenyl)piperidine-3-carboxamide
CID 84726978

Frequently Asked Questions

What is the IUPAC name of 3-acetylpiperidine-3-carboxylic acid;4,1-benzoxazepine?
The IUPAC name of 3-acetylpiperidine-3-carboxylic acid;4,1-benzoxazepine (CID 67721358) is 3-acetylpiperidine-3-carboxylic acid;4,1-benzoxazepine.
What is the SMILES notation for 3-acetylpiperidine-3-carboxylic acid;4,1-benzoxazepine?
The canonical SMILES for 3-acetylpiperidine-3-carboxylic acid;4,1-benzoxazepine is C1=COC=c2ccccc2=N1.CC(=O)C1(C(=O)O)CCCNC1.
What is the InChIKey of 3-acetylpiperidine-3-carboxylic acid;4,1-benzoxazepine?
The InChIKey is PKTDRABFHQJRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO.C8H13NO3/c1-2-4-9-8(3-1)7-11-6-5-10-9;1-6(10)8(7(11)12)3-2-4-9-5-8/h1-7H;9H,2-5H2,1H3,(H,11,12).
What are the key properties of 3-acetylpiperidine-3-carboxylic acid;4,1-benzoxazepine?
3-acetylpiperidine-3-carboxylic acid;4,1-benzoxazepine has a molecular weight of 316.36 g/mol, XLogP of 0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetylpiperidine-3-carboxylic acid;4,1-benzoxazepine is sourced from PubChem (CID 67721358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).