methyl 1-[(2-chloro-4-nitrophenyl)methyl]piperidine-2-carboxylate

C14H17ClN2O4 — CID 115536949

IUPACmethyl 1-[(2-chloro-4-nitrophenyl)methyl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1Cc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H17ClN2O4/c1-21-14(18)13-4-2-3-7-16(13)9-10-5-6-11(17(19)20)8-12(10)15/h5-6,8,13H,2-4,7,9H2,1H3
InChIKeyXPMREICSPBZEAX-UHFFFAOYSA-N
MW312.75 g/mol
LogP2.78
Rot. Bonds4

About methyl 1-[(2-chloro-4-nitrophenyl)methyl]piperidine-2-carboxylate

methyl 1-[(2-chloro-4-nitrophenyl)methyl]piperidine-2-carboxylate (PubChem CID 115536949) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is methyl 1-[(2-chloro-4-nitrophenyl)methyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2-chloro-4-nitrophenyl)methyl]piperidine-2-carboxylate
PubChem CID115536949
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Namemethyl 1-[(2-chloro-4-nitrophenyl)methyl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1Cc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H17ClN2O4/c1-21-14(18)13-4-2-3-7-16(13)9-10-5-6-11(17(19)20)8-12(10)15/h5-6,8,13H,2-4,7,9H2,1H3
InChIKeyXPMREICSPBZEAX-UHFFFAOYSA-N
XLogP2.78
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 52.78
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

(2R)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 94333083
methyl 1-[(3-nitrophenyl)methyl]piperidine-2-carboxylate
CID 115279194
methyl (2R)-1-[(3-nitrophenyl)methyl]piperidine-2-carboxylate
CID 79833827
methyl (2R)-1-[(2-nitrophenyl)methyl]piperidine-2-carboxylate
CID 79833556
methyl 1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidine-2-carboxylate
CID 43648298
methyl (2R)-1-[(3-chloro-4-pyridinyl)methyl]piperidine-2-carboxylate
CID 79833064
[(2S)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidin-2-yl]methanol
CID 66262013
methyl 1-[[2-[[2-(3-nitrophenyl)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxylate
CID 101000804
methyl 1-[(5-fluoro-2-nitrophenyl)methyl]pyrrolidine-2-carboxylate
CID 62027656
1-[(2-chloro-5-nitrophenyl)methyl]pyrrolidine-2-carboxamide
CID 43169162
ethyl 1-[(2-amino-5-nitrophenyl)methyl]pyrrolidine-2-carboxylate
CID 62182448
methyl 1-benzylpiperidine-2-carboxylate
CID 10443988

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2-chloro-4-nitrophenyl)methyl]piperidine-2-carboxylate?
The IUPAC name of methyl 1-[(2-chloro-4-nitrophenyl)methyl]piperidine-2-carboxylate (CID 115536949) is methyl 1-[(2-chloro-4-nitrophenyl)methyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl 1-[(2-chloro-4-nitrophenyl)methyl]piperidine-2-carboxylate?
The canonical SMILES for methyl 1-[(2-chloro-4-nitrophenyl)methyl]piperidine-2-carboxylate is COC(=O)C1CCCCN1Cc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of methyl 1-[(2-chloro-4-nitrophenyl)methyl]piperidine-2-carboxylate?
The InChIKey is XPMREICSPBZEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-21-14(18)13-4-2-3-7-16(13)9-10-5-6-11(17(19)20)8-12(10)15/h5-6,8,13H,2-4,7,9H2,1H3.
What are the key properties of methyl 1-[(2-chloro-4-nitrophenyl)methyl]piperidine-2-carboxylate?
methyl 1-[(2-chloro-4-nitrophenyl)methyl]piperidine-2-carboxylate has a molecular weight of 312.75 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2-chloro-4-nitrophenyl)methyl]piperidine-2-carboxylate is sourced from PubChem (CID 115536949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).