methyl 1-(5-chloro-2-methyl-4-nitrophenyl)piperidine-3-carboxylate

C14H17ClN2O4 — CID 115556262

IUPACmethyl 1-(5-chloro-2-methyl-4-nitrophenyl)piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(c2cc(Cl)c([N+](=O)[O-])cc2C)C1
InChIInChI=1S/C14H17ClN2O4/c1-9-6-13(17(19)20)11(15)7-12(9)16-5-3-4-10(8-16)14(18)21-2/h6-7,10H,3-5,8H2,1-2H3
InChIKeyKQUAIVXONDEKSA-UHFFFAOYSA-N
MW312.75 g/mol
LogP2.95
Rot. Bonds3

About methyl 1-(5-chloro-2-methyl-4-nitrophenyl)piperidine-3-carboxylate

methyl 1-(5-chloro-2-methyl-4-nitrophenyl)piperidine-3-carboxylate (PubChem CID 115556262) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is methyl 1-(5-chloro-2-methyl-4-nitrophenyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-chloro-2-methyl-4-nitrophenyl)piperidine-3-carboxylate
PubChem CID115556262
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Namemethyl 1-(5-chloro-2-methyl-4-nitrophenyl)piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(c2cc(Cl)c([N+](=O)[O-])cc2C)C1
InChIInChI=1S/C14H17ClN2O4/c1-9-6-13(17(19)20)11(15)7-12(9)16-5-3-4-10(8-16)14(18)21-2/h6-7,10H,3-5,8H2,1-2H3
InChIKeyKQUAIVXONDEKSA-UHFFFAOYSA-N
XLogP2.95
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(5-chloro-2-methyl-4-nitrophenyl)piperidine-3-carboxylic acid
CID 115555361
(3S)-1-(5-chloro-2-methyl-4-nitrophenyl)pyrrolidin-3-ol
CID 104892860
methyl 1-(4-chloro-2-methylphenyl)piperidine-3-carboxylate
CID 117028082
methyl (3S)-1-[5-(hydroxymethyl)-2-nitrophenyl]piperidine-3-carboxylate
CID 133438070
methyl 1-(6-methyl-5-nitro-2-pyridinyl)piperidine-3-carboxylate
CID 80711750
methyl 4-(5-chloro-2-methyl-4-nitrophenyl)morpholine-3-carboxylate
CID 104775195
methyl 1-(3,5-difluoro-2-nitrophenyl)piperidine-3-carboxylate
CID 115538389
methyl 1-(3-methyl-4-nitrophenyl)pyrrolidine-3-carboxylate
CID 112731130
methyl 1-(4-methyl-3,5-dinitrobenzoyl)piperidine-3-carboxylate
CID 108731347
2-[1-(5-chloro-2-methyl-4-nitrophenyl)piperidin-4-yl]-N-methylethanamine
CID 115556108
methyl 1-(3-chloro-4-pyridinyl)piperidine-3-carboxylate
CID 115538455
methyl 1-(5-methoxy-2-nitrophenyl)pyrrolidine-3-carboxylate
CID 79033589

Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-chloro-2-methyl-4-nitrophenyl)piperidine-3-carboxylate?
The IUPAC name of methyl 1-(5-chloro-2-methyl-4-nitrophenyl)piperidine-3-carboxylate (CID 115556262) is methyl 1-(5-chloro-2-methyl-4-nitrophenyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-(5-chloro-2-methyl-4-nitrophenyl)piperidine-3-carboxylate?
The canonical SMILES for methyl 1-(5-chloro-2-methyl-4-nitrophenyl)piperidine-3-carboxylate is COC(=O)C1CCCN(c2cc(Cl)c([N+](=O)[O-])cc2C)C1.
What is the InChIKey of methyl 1-(5-chloro-2-methyl-4-nitrophenyl)piperidine-3-carboxylate?
The InChIKey is KQUAIVXONDEKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-9-6-13(17(19)20)11(15)7-12(9)16-5-3-4-10(8-16)14(18)21-2/h6-7,10H,3-5,8H2,1-2H3.
What are the key properties of methyl 1-(5-chloro-2-methyl-4-nitrophenyl)piperidine-3-carboxylate?
methyl 1-(5-chloro-2-methyl-4-nitrophenyl)piperidine-3-carboxylate has a molecular weight of 312.75 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-chloro-2-methyl-4-nitrophenyl)piperidine-3-carboxylate is sourced from PubChem (CID 115556262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).