3-(3-chloro-N-prop-2-enylanilino)piperidine-1-carboxylic acid

C15H19ClN2O2 — CID 69175008

IUPAC3-(3-chloro-N-prop-2-enylanilino)piperidine-1-carboxylic acid
SMILESC=CCN(c1cccc(Cl)c1)C1CCCN(C(=O)O)C1
InChIInChI=1S/C15H19ClN2O2/c1-2-8-18(13-6-3-5-12(16)10-13)14-7-4-9-17(11-14)15(19)20/h2-3,5-6,10,14H,1,4,7-9,11H2,(H,19,20)
InChIKeyLMJUVFJSWLMUAY-UHFFFAOYSA-N
MW294.78 g/mol
LogP3.47
Rot. Bonds4

About 3-(3-chloro-N-prop-2-enylanilino)piperidine-1-carboxylic acid

3-(3-chloro-N-prop-2-enylanilino)piperidine-1-carboxylic acid (PubChem CID 69175008) has the molecular formula C15H19ClN2O2 and a molecular weight of 294.78 g/mol. Its IUPAC name is 3-(3-chloro-N-prop-2-enylanilino)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(3-chloro-N-prop-2-enylanilino)piperidine-1-carboxylic acid
PubChem CID69175008
Molecular FormulaC15H19ClN2O2
Molecular Weight294.78 g/mol
Exact Mass294.11
IUPAC Name3-(3-chloro-N-prop-2-enylanilino)piperidine-1-carboxylic acid
SMILESC=CCN(c1cccc(Cl)c1)C1CCCN(C(=O)O)C1
InChIInChI=1S/C15H19ClN2O2/c1-2-8-18(13-6-3-5-12(16)10-13)14-7-4-9-17(11-14)15(19)20/h2-3,5-6,10,14H,1,4,7-9,11H2,(H,19,20)
InChIKeyLMJUVFJSWLMUAY-UHFFFAOYSA-N
XLogP3.47
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloro-N-cyclopentylanilino)acetic acid
CID 60833680
(3R)-3-[[2-(3-chloro-N-ethylanilino)-2-oxoethoxy]methyl]piperidine-1-carboxylic acid
CID 68713391
tert-butyl 3-[3-chloro-N-(3-methylsulfonyloxypropyl)anilino]piperidine-1-carboxylate
CID 59419828
2-(3-chloro-N-(2-hydroxycyclopentyl)anilino)acetic acid
CID 60883963
3-[1-amino-2-(3-chlorophenyl)ethyl]piperidine-1-carboxylic acid
CID 141133176
3-[2-(3-chlorophenyl)tetrazol-5-yl]piperidine-1-carboxylic acid
CID 57459666
(3R)-3-[chloro-[(1R)-1-naphthalen-1-yl-3-oxoprop-2-enyl]amino]piperidine-1-carboxylic acid
CID 118597247
2-[N-[bis(prop-2-enyl)carbamoyl]-3-chloroanilino]acetic acid
CID 61193082
tert-butyl 3-[(3-chlorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate
CID 71646987
(3S)-3-[3-chloro-4-cyano-N-(cyclopentylmethyl)anilino]pyrrolidine-1-carboxylic acid
CID 68802581
2-[3-chloro-N-(oxetan-3-yl)anilino]acetic acid
CID 83824916
2-(3-chloro-N-(1,1-dioxothian-4-yl)anilino)acetic acid
CID 65057995

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-N-prop-2-enylanilino)piperidine-1-carboxylic acid?
The IUPAC name of 3-(3-chloro-N-prop-2-enylanilino)piperidine-1-carboxylic acid (CID 69175008) is 3-(3-chloro-N-prop-2-enylanilino)piperidine-1-carboxylic acid.
What is the SMILES notation for 3-(3-chloro-N-prop-2-enylanilino)piperidine-1-carboxylic acid?
The canonical SMILES for 3-(3-chloro-N-prop-2-enylanilino)piperidine-1-carboxylic acid is C=CCN(c1cccc(Cl)c1)C1CCCN(C(=O)O)C1.
What is the InChIKey of 3-(3-chloro-N-prop-2-enylanilino)piperidine-1-carboxylic acid?
The InChIKey is LMJUVFJSWLMUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2/c1-2-8-18(13-6-3-5-12(16)10-13)14-7-4-9-17(11-14)15(19)20/h2-3,5-6,10,14H,1,4,7-9,11H2,(H,19,20).
What are the key properties of 3-(3-chloro-N-prop-2-enylanilino)piperidine-1-carboxylic acid?
3-(3-chloro-N-prop-2-enylanilino)piperidine-1-carboxylic acid has a molecular weight of 294.78 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-N-prop-2-enylanilino)piperidine-1-carboxylic acid is sourced from PubChem (CID 69175008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).