2-ethoxyethyl (2S)-1-benzylpiperidine-2-carboxylate

C17H25NO3 — CID 97216470

IUPAC2-ethoxyethyl (2S)-1-benzylpiperidine-2-carboxylate
SMILESCCOCCOC(=O)[C@@H]1CCCCN1Cc1ccccc1
InChIInChI=1S/C17H25NO3/c1-2-20-12-13-21-17(19)16-10-6-7-11-18(16)14-15-8-4-3-5-9-15/h3-5,8-9,16H,2,6-7,10-14H2,1H3/t16-/m0/s1
InChIKeyGPCZLYNUTMTQEV-INIZCTEOSA-N
MW291.39 g/mol
LogP2.62
Rot. Bonds7

About 2-ethoxyethyl (2S)-1-benzylpiperidine-2-carboxylate

2-ethoxyethyl (2S)-1-benzylpiperidine-2-carboxylate (PubChem CID 97216470) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-ethoxyethyl (2S)-1-benzylpiperidine-2-carboxylate.

Molecular Properties

Compound Name2-ethoxyethyl (2S)-1-benzylpiperidine-2-carboxylate
PubChem CID97216470
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name2-ethoxyethyl (2S)-1-benzylpiperidine-2-carboxylate
SMILESCCOCCOC(=O)[C@@H]1CCCCN1Cc1ccccc1
InChIInChI=1S/C17H25NO3/c1-2-20-12-13-21-17(19)16-10-6-7-11-18(16)14-15-8-4-3-5-9-15/h3-5,8-9,16H,2,6-7,10-14H2,1H3/t16-/m0/s1
InChIKeyGPCZLYNUTMTQEV-INIZCTEOSA-N
XLogP2.62
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-ethoxyethyl (2S)-1-benzylpiperidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-propan-2-yloxyethyl 1-benzylpiperidine-2-carboxylate
CID 75373371
methyl 1-benzylpiperidine-2-carboxylate
CID 10443988
ethyl 1-[(4-bromophenyl)methyl]piperidine-2-carboxylate
CID 2838481
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
ethyl 1-[(4-chlorophenyl)methyl]piperidine-2-carboxylate
CID 2838557
ethyl 1-[(3-phenoxyphenyl)methyl]piperidine-2-carboxylate
CID 2838010
ethyl 1-[(3-methylphenyl)methyl]piperidine-2-carboxylate
CID 2837990
ethyl (2R)-1-[(3-methylphenyl)methyl]piperidine-2-carboxylate
CID 791469
ethyl (2R)-1-[(3-fluorophenyl)methyl]piperidine-2-carboxylate
CID 765373
(4-methoxyphenyl)methyl (2R)-1-benzylpyrrolidine-2-carboxylate
CID 97063553
methyl 1-[(4-ethylphenyl)methyl]piperidine-2-carboxylate
CID 78992339
ethyl 1-[(3-carbamoylphenyl)methyl]piperidine-2-carboxylate
CID 115280703

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl (2S)-1-benzylpiperidine-2-carboxylate?
The IUPAC name of 2-ethoxyethyl (2S)-1-benzylpiperidine-2-carboxylate (CID 97216470) is 2-ethoxyethyl (2S)-1-benzylpiperidine-2-carboxylate.
What is the SMILES notation for 2-ethoxyethyl (2S)-1-benzylpiperidine-2-carboxylate?
The canonical SMILES for 2-ethoxyethyl (2S)-1-benzylpiperidine-2-carboxylate is CCOCCOC(=O)[C@@H]1CCCCN1Cc1ccccc1.
What is the InChIKey of 2-ethoxyethyl (2S)-1-benzylpiperidine-2-carboxylate?
The InChIKey is GPCZLYNUTMTQEV-INIZCTEOSA-N. The full InChI is InChI=1S/C17H25NO3/c1-2-20-12-13-21-17(19)16-10-6-7-11-18(16)14-15-8-4-3-5-9-15/h3-5,8-9,16H,2,6-7,10-14H2,1H3/t16-/m0/s1.
What are the key properties of 2-ethoxyethyl (2S)-1-benzylpiperidine-2-carboxylate?
2-ethoxyethyl (2S)-1-benzylpiperidine-2-carboxylate has a molecular weight of 291.39 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl (2S)-1-benzylpiperidine-2-carboxylate is sourced from PubChem (CID 97216470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).