(2-chloro-5-methylphenyl) (3R)-1-(propan-2-ylcarbamoyl)piperidine-3-carboxylate

C17H23ClN2O3 — CID 51955121

IUPAC(2-chloro-5-methylphenyl) (3R)-1-(propan-2-ylcarbamoyl)piperidine-3-carboxylate
SMILESCc1ccc(Cl)c(OC(=O)[C@@H]2CCCN(C(=O)NC(C)C)C2)c1
InChIInChI=1S/C17H23ClN2O3/c1-11(2)19-17(22)20-8-4-5-13(10-20)16(21)23-15-9-12(3)6-7-14(15)18/h6-7,9,11,13H,4-5,8,10H2,1-3H3,(H,19,22)/t13-/m1/s1
InChIKeyXOSIXSDGNSZUCH-CYBMUJFWSA-N
MW338.84 g/mol
LogP3.38
Rot. Bonds3

About (2-chloro-5-methylphenyl) (3R)-1-(propan-2-ylcarbamoyl)piperidine-3-carboxylate

(2-chloro-5-methylphenyl) (3R)-1-(propan-2-ylcarbamoyl)piperidine-3-carboxylate (PubChem CID 51955121) has the molecular formula C17H23ClN2O3 and a molecular weight of 338.84 g/mol. Its IUPAC name is (2-chloro-5-methylphenyl) (3R)-1-(propan-2-ylcarbamoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Name(2-chloro-5-methylphenyl) (3R)-1-(propan-2-ylcarbamoyl)piperidine-3-carboxylate
PubChem CID51955121
Molecular FormulaC17H23ClN2O3
Molecular Weight338.84 g/mol
Exact Mass338.14
IUPAC Name(2-chloro-5-methylphenyl) (3R)-1-(propan-2-ylcarbamoyl)piperidine-3-carboxylate
SMILESCc1ccc(Cl)c(OC(=O)[C@@H]2CCCN(C(=O)NC(C)C)C2)c1
InChIInChI=1S/C17H23ClN2O3/c1-11(2)19-17(22)20-8-4-5-13(10-20)16(21)23-15-9-12(3)6-7-14(15)18/h6-7,9,11,13H,4-5,8,10H2,1-3H3,(H,19,22)/t13-/m1/s1
InChIKeyXOSIXSDGNSZUCH-CYBMUJFWSA-N
XLogP3.38
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-methylphenyl) (3R)-1-(propan-2-ylcarbamoyl)piperidine-3-carboxylate?
The IUPAC name of (2-chloro-5-methylphenyl) (3R)-1-(propan-2-ylcarbamoyl)piperidine-3-carboxylate (CID 51955121) is (2-chloro-5-methylphenyl) (3R)-1-(propan-2-ylcarbamoyl)piperidine-3-carboxylate.
What is the SMILES notation for (2-chloro-5-methylphenyl) (3R)-1-(propan-2-ylcarbamoyl)piperidine-3-carboxylate?
The canonical SMILES for (2-chloro-5-methylphenyl) (3R)-1-(propan-2-ylcarbamoyl)piperidine-3-carboxylate is Cc1ccc(Cl)c(OC(=O)[C@@H]2CCCN(C(=O)NC(C)C)C2)c1.
What is the InChIKey of (2-chloro-5-methylphenyl) (3R)-1-(propan-2-ylcarbamoyl)piperidine-3-carboxylate?
The InChIKey is XOSIXSDGNSZUCH-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H23ClN2O3/c1-11(2)19-17(22)20-8-4-5-13(10-20)16(21)23-15-9-12(3)6-7-14(15)18/h6-7,9,11,13H,4-5,8,10H2,1-3H3,(H,19,22)/t13-/m1/s1.
What are the key properties of (2-chloro-5-methylphenyl) (3R)-1-(propan-2-ylcarbamoyl)piperidine-3-carboxylate?
(2-chloro-5-methylphenyl) (3R)-1-(propan-2-ylcarbamoyl)piperidine-3-carboxylate has a molecular weight of 338.84 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-methylphenyl) (3R)-1-(propan-2-ylcarbamoyl)piperidine-3-carboxylate is sourced from PubChem (CID 51955121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).