(3R)-3-[chloro-[(1R)-1-naphthalen-1-yl-3-oxoprop-2-enyl]amino]piperidine-1-carboxylic acid

C19H19ClN2O3 — CID 118597247

IUPAC(3R)-3-[chloro-[(1R)-1-naphthalen-1-yl-3-oxoprop-2-enyl]amino]piperidine-1-carboxylic acid
SMILESO=C=C[C@H](c1cccc2ccccc12)N(Cl)[C@@H]1CCCN(C(=O)O)C1
InChIInChI=1S/C19H19ClN2O3/c20-22(15-7-4-11-21(13-15)19(24)25)18(10-12-23)17-9-3-6-14-5-1-2-8-16(14)17/h1-3,5-6,8-10,15,18H,4,7,11,13H2,(H,24,25)/t15-,18-/m1/s1
InChIKeyOLLWHENNEHUFOI-CRAIPNDOSA-N
MW358.83 g/mol
LogP3.87
Rot. Bonds4

About (3R)-3-[chloro-[(1R)-1-naphthalen-1-yl-3-oxoprop-2-enyl]amino]piperidine-1-carboxylic acid

(3R)-3-[chloro-[(1R)-1-naphthalen-1-yl-3-oxoprop-2-enyl]amino]piperidine-1-carboxylic acid (PubChem CID 118597247) has the molecular formula C19H19ClN2O3 and a molecular weight of 358.83 g/mol. Its IUPAC name is (3R)-3-[chloro-[(1R)-1-naphthalen-1-yl-3-oxoprop-2-enyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[chloro-[(1R)-1-naphthalen-1-yl-3-oxoprop-2-enyl]amino]piperidine-1-carboxylic acid
PubChem CID118597247
Molecular FormulaC19H19ClN2O3
Molecular Weight358.83 g/mol
Exact Mass358.11
IUPAC Name(3R)-3-[chloro-[(1R)-1-naphthalen-1-yl-3-oxoprop-2-enyl]amino]piperidine-1-carboxylic acid
SMILESO=C=C[C@H](c1cccc2ccccc12)N(Cl)[C@@H]1CCCN(C(=O)O)C1
InChIInChI=1S/C19H19ClN2O3/c20-22(15-7-4-11-21(13-15)19(24)25)18(10-12-23)17-9-3-6-14-5-1-2-8-16(14)17/h1-3,5-6,8-10,15,18H,4,7,11,13H2,(H,24,25)/t15-,18-/m1/s1
InChIKeyOLLWHENNEHUFOI-CRAIPNDOSA-N
XLogP3.87
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

3-(3-chloro-N-prop-2-enylanilino)piperidine-1-carboxylic acid
CID 69175008
2-naphthalen-1-yl-2-pyrrolidin-1-ylacetic acid
CID 43803532
benzyl (3S)-3-[(2S)-2-naphthalen-1-ylpropyl]piperidine-1-carboxylate
CID 58422854
2-benzyl-3-[[(1R)-1-naphthalen-1-ylethyl]amino]piperidine-1-carboxylic acid
CID 67409796
3-ethoxy-N-(1-naphthalen-1-ylethyl)piperidine-1-carboxamide
CID 47754586
isoquinolin-1-yl-[(3S)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]methanone
CID 25296938
1-(1-naphthalen-1-ylethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 15920376
1-(2-amino-2-naphthalen-1-ylethyl)-N,N-dimethylpyrrolidin-3-amine
CID 63163943
(3R)-1-(naphthalene-1-carbonyl)piperidine-3-carboxylic acid
CID 7131658
1-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]but-2-yn-1-one
CID 42508292
3-amino-1-[3-(dimethylamino)piperidin-1-yl]-2-phenylpropan-1-one;dihydrochloride
CID 119874478
3-(benzenesulfonyl)piperidine-1-carboxylic acid
CID 91356890

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[chloro-[(1R)-1-naphthalen-1-yl-3-oxoprop-2-enyl]amino]piperidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[chloro-[(1R)-1-naphthalen-1-yl-3-oxoprop-2-enyl]amino]piperidine-1-carboxylic acid (CID 118597247) is (3R)-3-[chloro-[(1R)-1-naphthalen-1-yl-3-oxoprop-2-enyl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[chloro-[(1R)-1-naphthalen-1-yl-3-oxoprop-2-enyl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[chloro-[(1R)-1-naphthalen-1-yl-3-oxoprop-2-enyl]amino]piperidine-1-carboxylic acid is O=C=C[C@H](c1cccc2ccccc12)N(Cl)[C@@H]1CCCN(C(=O)O)C1.
What is the InChIKey of (3R)-3-[chloro-[(1R)-1-naphthalen-1-yl-3-oxoprop-2-enyl]amino]piperidine-1-carboxylic acid?
The InChIKey is OLLWHENNEHUFOI-CRAIPNDOSA-N. The full InChI is InChI=1S/C19H19ClN2O3/c20-22(15-7-4-11-21(13-15)19(24)25)18(10-12-23)17-9-3-6-14-5-1-2-8-16(14)17/h1-3,5-6,8-10,15,18H,4,7,11,13H2,(H,24,25)/t15-,18-/m1/s1.
What are the key properties of (3R)-3-[chloro-[(1R)-1-naphthalen-1-yl-3-oxoprop-2-enyl]amino]piperidine-1-carboxylic acid?
(3R)-3-[chloro-[(1R)-1-naphthalen-1-yl-3-oxoprop-2-enyl]amino]piperidine-1-carboxylic acid has a molecular weight of 358.83 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[chloro-[(1R)-1-naphthalen-1-yl-3-oxoprop-2-enyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 118597247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).