ethyl 1-(1-chloro-2-phenylethyl)piperidine-4-carboxylate

C16H22ClNO2 — CID 176726308

IUPACethyl 1-(1-chloro-2-phenylethyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(Cl)Cc2ccccc2)CC1
InChIInChI=1S/C16H22ClNO2/c1-2-20-16(19)14-8-10-18(11-9-14)15(17)12-13-6-4-3-5-7-13/h3-7,14-15H,2,8-12H2,1H3
InChIKeyOSRFCQKWWNWYJM-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.07
Rot. Bonds5

About ethyl 1-(1-chloro-2-phenylethyl)piperidine-4-carboxylate

ethyl 1-(1-chloro-2-phenylethyl)piperidine-4-carboxylate (PubChem CID 176726308) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is ethyl 1-(1-chloro-2-phenylethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-chloro-2-phenylethyl)piperidine-4-carboxylate
PubChem CID176726308
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Nameethyl 1-(1-chloro-2-phenylethyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(Cl)Cc2ccccc2)CC1
InChIInChI=1S/C16H22ClNO2/c1-2-20-16(19)14-8-10-18(11-9-14)15(17)12-13-6-4-3-5-7-13/h3-7,14-15H,2,8-12H2,1H3
InChIKeyOSRFCQKWWNWYJM-UHFFFAOYSA-N
XLogP3.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[[1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]piperidine-4-carboxylate
CID 60547124
ethyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate
CID 669998
ethyl 1-benzylpyrrolidine-3-carboxylate;formonitrile
CID 143159635
ethyl 1-[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]piperidine-4-carboxylate
CID 9046776
ethyl 4-[(2-amino-3-phenylpropanoyl)amino]cyclohexane-1-carboxylate
CID 119297434
ethyl 1-[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]piperidine-4-carboxylate
CID 30142685
ethyl 1-[2-(benzenesulfonamido)-3-phenylpropanoyl]piperidine-4-carboxylate
CID 43888842
ethyl 1-[1-(4-chlorophenyl)ethyl]piperidine-4-carboxylate
CID 60561773
ethyl 1-[2-(furan-2-carbonylamino)-3-phenylpropanoyl]piperidine-4-carboxylate
CID 78780464
ethyl 1-[[(2R)-4-phenylbutan-2-yl]carbamoyl]piperidine-4-carboxylate
CID 27534219
benzene;ethyl 1-ethylpiperidine-4-carboxylate
CID 90944118
ethyl 1-(1-aminoethyl)piperidine-4-carboxylate
CID 142132349

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-chloro-2-phenylethyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(1-chloro-2-phenylethyl)piperidine-4-carboxylate (CID 176726308) is ethyl 1-(1-chloro-2-phenylethyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(1-chloro-2-phenylethyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(1-chloro-2-phenylethyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(Cl)Cc2ccccc2)CC1.
What is the InChIKey of ethyl 1-(1-chloro-2-phenylethyl)piperidine-4-carboxylate?
The InChIKey is OSRFCQKWWNWYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-2-20-16(19)14-8-10-18(11-9-14)15(17)12-13-6-4-3-5-7-13/h3-7,14-15H,2,8-12H2,1H3.
What are the key properties of ethyl 1-(1-chloro-2-phenylethyl)piperidine-4-carboxylate?
ethyl 1-(1-chloro-2-phenylethyl)piperidine-4-carboxylate has a molecular weight of 295.81 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-chloro-2-phenylethyl)piperidine-4-carboxylate is sourced from PubChem (CID 176726308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).