ethyl 1-[(2-chloro-5-nitrophenyl)methyl]piperidine-3-carboxylate

C15H19ClN2O4 — CID 2838050

IUPACethyl 1-[(2-chloro-5-nitrophenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cc2cc([N+](=O)[O-])ccc2Cl)C1
InChIInChI=1S/C15H19ClN2O4/c1-2-22-15(19)11-4-3-7-17(9-11)10-12-8-13(18(20)21)5-6-14(12)16/h5-6,8,11H,2-4,7,9-10H2,1H3
InChIKeyLNXZYAGQBUONSI-UHFFFAOYSA-N
MW326.78 g/mol
LogP3.02
Rot. Bonds5

About ethyl 1-[(2-chloro-5-nitrophenyl)methyl]piperidine-3-carboxylate

ethyl 1-[(2-chloro-5-nitrophenyl)methyl]piperidine-3-carboxylate (PubChem CID 2838050) has the molecular formula C15H19ClN2O4 and a molecular weight of 326.78 g/mol. Its IUPAC name is ethyl 1-[(2-chloro-5-nitrophenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-chloro-5-nitrophenyl)methyl]piperidine-3-carboxylate
PubChem CID2838050
Molecular FormulaC15H19ClN2O4
Molecular Weight326.78 g/mol
Exact Mass326.10
IUPAC Nameethyl 1-[(2-chloro-5-nitrophenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cc2cc([N+](=O)[O-])ccc2Cl)C1
InChIInChI=1S/C15H19ClN2O4/c1-2-22-15(19)11-4-3-7-17(9-11)10-12-8-13(18(20)21)5-6-14(12)16/h5-6,8,11H,2-4,7,9-10H2,1H3
InChIKeyLNXZYAGQBUONSI-UHFFFAOYSA-N
XLogP3.02
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 53.02
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

ethyl (3S)-1-[(3-nitrophenyl)methyl]piperidine-3-carboxylate
CID 792370
ethyl (3S)-1-[(2-nitrophenyl)methyl]piperidine-3-carboxylate
CID 81339233
ethyl (3R)-1-[(2,6-dichloro-3-pyridinyl)methyl]piperidine-3-carboxylate
CID 106995037
ethyl (3R)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-3-carboxylate
CID 51564633
ethyl 1-[(2-chloro-4-cyanophenyl)methyl]piperidine-3-carboxylate
CID 102665273
1-[(2-chloro-5-nitrophenyl)methyl]piperidine
CID 43350269
ethyl (3R)-1-[(4,6-dichloro-3-pyridinyl)methyl]piperidine-3-carboxylate
CID 104889125
ethyl 1-[(4-chlorophenyl)methyl]piperidine-3-carboxylate
CID 2838484
ethyl (3S)-1-[2-(2-methoxy-5-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8532970
ethyl (3R)-1-[[5-(3,4-dichlorophenyl)-3-pyridinyl]methyl]piperidine-3-carboxylate
CID 92984916
ethyl (3R)-1-[(4-hydroxyphenyl)methyl]piperidine-3-carboxylate
CID 764762
ethyl (3S)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763740

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-chloro-5-nitrophenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[(2-chloro-5-nitrophenyl)methyl]piperidine-3-carboxylate (CID 2838050) is ethyl 1-[(2-chloro-5-nitrophenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(2-chloro-5-nitrophenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[(2-chloro-5-nitrophenyl)methyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(Cc2cc([N+](=O)[O-])ccc2Cl)C1.
What is the InChIKey of ethyl 1-[(2-chloro-5-nitrophenyl)methyl]piperidine-3-carboxylate?
The InChIKey is LNXZYAGQBUONSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O4/c1-2-22-15(19)11-4-3-7-17(9-11)10-12-8-13(18(20)21)5-6-14(12)16/h5-6,8,11H,2-4,7,9-10H2,1H3.
What are the key properties of ethyl 1-[(2-chloro-5-nitrophenyl)methyl]piperidine-3-carboxylate?
ethyl 1-[(2-chloro-5-nitrophenyl)methyl]piperidine-3-carboxylate has a molecular weight of 326.78 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-chloro-5-nitrophenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 2838050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).