3-methyl-4-(2-oxoethylidene)piperidine-1-carboxylic acid

C9H13NO3 — CID 74013277

IUPAC3-methyl-4-(2-oxoethylidene)piperidine-1-carboxylic acid
SMILESCC1CN(C(=O)O)CCC1=CC=O
InChIInChI=1S/C9H13NO3/c1-7-6-10(9(12)13)4-2-8(7)3-5-11/h3,5,7H,2,4,6H2,1H3,(H,12,13)
InChIKeyUQUGVPDJFIHXDY-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.13
Rot. Bonds1

About 3-methyl-4-(2-oxoethylidene)piperidine-1-carboxylic acid

3-methyl-4-(2-oxoethylidene)piperidine-1-carboxylic acid (PubChem CID 74013277) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 3-methyl-4-(2-oxoethylidene)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-(2-oxoethylidene)piperidine-1-carboxylic acid
PubChem CID74013277
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name3-methyl-4-(2-oxoethylidene)piperidine-1-carboxylic acid
SMILESCC1CN(C(=O)O)CCC1=CC=O
InChIInChI=1S/C9H13NO3/c1-7-6-10(9(12)13)4-2-8(7)3-5-11/h3,5,7H,2,4,6H2,1H3,(H,12,13)
InChIKeyUQUGVPDJFIHXDY-UHFFFAOYSA-N
XLogP1.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(2-oxoethylidene)piperidine-1-carboxylic acid
CID 23018030
1-chloroethyl (4E)-4-benzylidene-3-methylpiperidine-1-carboxylate
CID 59681668
N,N,3-trimethyl-4-oxopiperidine-1-carboxamide
CID 114500015
3-methylpiperidine-1-carboxylic acid
CID 22047728
(2S,6S)-2,6-dimethylmorpholine-4-carboxylic acid
CID 137442866
2,6-dimethylmorpholine-4-carboxylic acid
CID 22047773
(1R)-2-(2-oxoethylidene)cyclopropane-1-carboxylic acid
CID 175233757
1-(cyclohexanecarbonyl)-3-methylpiperidin-4-one
CID 114499917
7-bicyclo[4.1.0]heptanyl-(4-hydroxyimino-3-methylpiperidin-1-yl)methanone
CID 104930843
3,4-dimethyl-1,4-diazepane-1-carboxylic acid
CID 115102304
(3S,4S)-4-amino-3-methylpiperidine-1-carboxylic acid
CID 146402119
6-methyl-1,4-diazepane-1-carboxylic acid
CID 90022052

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-oxoethylidene)piperidine-1-carboxylic acid?
The IUPAC name of 3-methyl-4-(2-oxoethylidene)piperidine-1-carboxylic acid (CID 74013277) is 3-methyl-4-(2-oxoethylidene)piperidine-1-carboxylic acid.
What is the SMILES notation for 3-methyl-4-(2-oxoethylidene)piperidine-1-carboxylic acid?
The canonical SMILES for 3-methyl-4-(2-oxoethylidene)piperidine-1-carboxylic acid is CC1CN(C(=O)O)CCC1=CC=O.
What is the InChIKey of 3-methyl-4-(2-oxoethylidene)piperidine-1-carboxylic acid?
The InChIKey is UQUGVPDJFIHXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-7-6-10(9(12)13)4-2-8(7)3-5-11/h3,5,7H,2,4,6H2,1H3,(H,12,13).
What are the key properties of 3-methyl-4-(2-oxoethylidene)piperidine-1-carboxylic acid?
3-methyl-4-(2-oxoethylidene)piperidine-1-carboxylic acid has a molecular weight of 183.21 g/mol, XLogP of 1.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-oxoethylidene)piperidine-1-carboxylic acid is sourced from PubChem (CID 74013277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).