(2S)-4-cyclopropylidene-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylic acid

C17H19NO4 — CID 175559061

IUPAC(2S)-4-cyclopropylidene-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylic acid
SMILESCOC(=O)c1ccc([C@@H]2CC(=C3CC3)CCN2C(=O)O)cc1
InChIInChI=1S/C17H19NO4/c1-22-16(19)13-6-4-12(5-7-13)15-10-14(11-2-3-11)8-9-18(15)17(20)21/h4-7,15H,2-3,8-10H2,1H3,(H,20,21)/t15-/m0/s1
InChIKeyGBMXGFMUGQSVPG-HNNXBMFYSA-N
MW301.34 g/mol
LogP3.38
Rot. Bonds2

About (2S)-4-cyclopropylidene-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylic acid

(2S)-4-cyclopropylidene-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylic acid (PubChem CID 175559061) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is (2S)-4-cyclopropylidene-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-cyclopropylidene-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylic acid
PubChem CID175559061
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name(2S)-4-cyclopropylidene-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylic acid
SMILESCOC(=O)c1ccc([C@@H]2CC(=C3CC3)CCN2C(=O)O)cc1
InChIInChI=1S/C17H19NO4/c1-22-16(19)13-6-4-12(5-7-13)15-10-14(11-2-3-11)8-9-18(15)17(20)21/h4-7,15H,2-3,8-10H2,1H3,(H,20,21)/t15-/m0/s1
InChIKeyGBMXGFMUGQSVPG-HNNXBMFYSA-N
XLogP3.38
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(4-methoxycarbonylphenyl)-4-(2-oxoethyl)piperidine-1-carboxylic acid
CID 175559055
2-(4-methoxycarbonylphenyl)-4-pyrazol-1-ylpiperidine-1-carboxylic acid
CID 175559042
tert-butyl (2R)-2-(4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 11536817
methyl 4-[(4R,9aS)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-4-yl]benzoate
CID 69070572
methyl 4-(4-cyclopropylidenepiperidin-1-yl)sulfonylbenzoate
CID 121187239
(2S)-4-(1-benzylcyclopropyl)-4-hydroxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylic acid
CID 175559041
methyl 4-[(2R)-5-oxopyrrolidin-2-yl]benzoate
CID 164666440
(2R)-2-(4-fluorophenyl)-4-hydroxyiminopiperidine-1-carboxylic acid
CID 173168868
dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173
CID 67391169
CID 67391169
methyl 4-[[(2S)-2-(4-chlorophenyl)pyrrolidine-1-carbonyl]amino]benzoate
CID 51855981
tert-butyl 2-(4-methoxycarbonylphenyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate
CID 166158744

Frequently Asked Questions

What is the IUPAC name of (2S)-4-cyclopropylidene-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylic acid?
The IUPAC name of (2S)-4-cyclopropylidene-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylic acid (CID 175559061) is (2S)-4-cyclopropylidene-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylic acid.
What is the SMILES notation for (2S)-4-cyclopropylidene-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylic acid?
The canonical SMILES for (2S)-4-cyclopropylidene-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylic acid is COC(=O)c1ccc([C@@H]2CC(=C3CC3)CCN2C(=O)O)cc1.
What is the InChIKey of (2S)-4-cyclopropylidene-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylic acid?
The InChIKey is GBMXGFMUGQSVPG-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-22-16(19)13-6-4-12(5-7-13)15-10-14(11-2-3-11)8-9-18(15)17(20)21/h4-7,15H,2-3,8-10H2,1H3,(H,20,21)/t15-/m0/s1.
What are the key properties of (2S)-4-cyclopropylidene-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylic acid?
(2S)-4-cyclopropylidene-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylic acid has a molecular weight of 301.34 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-cyclopropylidene-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 175559061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).