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

C16H19NO5 — CID 175559055

IUPAC(2S)-2-(4-methoxycarbonylphenyl)-4-(2-oxoethyl)piperidine-1-carboxylic acid
SMILESCOC(=O)c1ccc([C@@H]2CC(CC=O)CCN2C(=O)O)cc1
InChIInChI=1S/C16H19NO5/c1-22-15(19)13-4-2-12(3-5-13)14-10-11(7-9-18)6-8-17(14)16(20)21/h2-5,9,11,14H,6-8,10H2,1H3,(H,20,21)/t11?,14-/m0/s1
InChIKeyKJJLJVSTVHAOCA-IAXJKZSUSA-N
MW305.33 g/mol
LogP2.49
Rot. Bonds4

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

(2S)-2-(4-methoxycarbonylphenyl)-4-(2-oxoethyl)piperidine-1-carboxylic acid (PubChem CID 175559055) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is (2S)-2-(4-methoxycarbonylphenyl)-4-(2-oxoethyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-(4-methoxycarbonylphenyl)-4-(2-oxoethyl)piperidine-1-carboxylic acid
PubChem CID175559055
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name(2S)-2-(4-methoxycarbonylphenyl)-4-(2-oxoethyl)piperidine-1-carboxylic acid
SMILESCOC(=O)c1ccc([C@@H]2CC(CC=O)CCN2C(=O)O)cc1
InChIInChI=1S/C16H19NO5/c1-22-15(19)13-4-2-12(3-5-13)14-10-11(7-9-18)6-8-17(14)16(20)21/h2-5,9,11,14H,6-8,10H2,1H3,(H,20,21)/t11?,14-/m0/s1
InChIKeyKJJLJVSTVHAOCA-IAXJKZSUSA-N
XLogP2.49
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxycarbonylphenyl)-4-pyrazol-1-ylpiperidine-1-carboxylic acid
CID 175559042
(2S)-4-cyclopropylidene-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylic acid
CID 175559061
(2S)-4-(cyclopropylmethoxy)-2-[4-(cyclopropylmethoxycarbonyl)phenyl]piperidine-1-carboxylic acid
CID 175559040
benzyl 4-ethoxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 155892626
benzyl (2S,4S)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 121362645
2-(4-fluorophenyl)-4-prop-2-ynylpiperidine-1-carboxylic acid
CID 87216734
(2S)-4-(1-benzylcyclopropyl)-4-hydroxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylic acid
CID 175559041
tert-butyl (2R)-2-(4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 11536817
methyl 4-(8-azabicyclo[3.2.1]octan-3-yl)benzoate
CID 24904224
methyl 4-[[(2S)-2-(4-chlorophenyl)pyrrolidine-1-carbonyl]amino]benzoate
CID 51855981
methyl 4-[(1-methylpiperidin-4-yl)methylamino]benzoate
CID 62654527
methyl 4-[4-(methoxymethyl)piperidine-1-carbonyl]benzoate
CID 121091427

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methoxycarbonylphenyl)-4-(2-oxoethyl)piperidine-1-carboxylic acid?
The IUPAC name of (2S)-2-(4-methoxycarbonylphenyl)-4-(2-oxoethyl)piperidine-1-carboxylic acid (CID 175559055) is (2S)-2-(4-methoxycarbonylphenyl)-4-(2-oxoethyl)piperidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-(4-methoxycarbonylphenyl)-4-(2-oxoethyl)piperidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-(4-methoxycarbonylphenyl)-4-(2-oxoethyl)piperidine-1-carboxylic acid is COC(=O)c1ccc([C@@H]2CC(CC=O)CCN2C(=O)O)cc1.
What is the InChIKey of (2S)-2-(4-methoxycarbonylphenyl)-4-(2-oxoethyl)piperidine-1-carboxylic acid?
The InChIKey is KJJLJVSTVHAOCA-IAXJKZSUSA-N. The full InChI is InChI=1S/C16H19NO5/c1-22-15(19)13-4-2-12(3-5-13)14-10-11(7-9-18)6-8-17(14)16(20)21/h2-5,9,11,14H,6-8,10H2,1H3,(H,20,21)/t11?,14-/m0/s1.
What are the key properties of (2S)-2-(4-methoxycarbonylphenyl)-4-(2-oxoethyl)piperidine-1-carboxylic acid?
(2S)-2-(4-methoxycarbonylphenyl)-4-(2-oxoethyl)piperidine-1-carboxylic acid has a molecular weight of 305.33 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methoxycarbonylphenyl)-4-(2-oxoethyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 175559055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).