ethyl (3S,4S)-3-amino-1-benzylpiperidine-4-carboxylate;dihydrochloride

C15H24Cl2N2O2 — CID 155921053

IUPACethyl (3S,4S)-3-amino-1-benzylpiperidine-4-carboxylate;dihydrochloride
SMILESCCOC(=O)[C@H]1CCN(Cc2ccccc2)C[C@H]1N.Cl.Cl
InChIInChI=1S/C15H22N2O2.2ClH/c1-2-19-15(18)13-8-9-17(11-14(13)16)10-12-6-4-3-5-7-12;;/h3-7,13-14H,2,8-11,16H2,1H3;2*1H/t13-,14+;;/m0../s1
InChIKeyZQEIWTCKPHMDLI-WICJZZOFSA-N
MW335.28 g/mol
LogP2.24
Rot. Bonds4

About ethyl (3S,4S)-3-amino-1-benzylpiperidine-4-carboxylate;dihydrochloride

ethyl (3S,4S)-3-amino-1-benzylpiperidine-4-carboxylate;dihydrochloride (PubChem CID 155921053) has the molecular formula C15H24Cl2N2O2 and a molecular weight of 335.28 g/mol. Its IUPAC name is ethyl (3S,4S)-3-amino-1-benzylpiperidine-4-carboxylate;dihydrochloride.

Molecular Properties

Compound Nameethyl (3S,4S)-3-amino-1-benzylpiperidine-4-carboxylate;dihydrochloride
PubChem CID155921053
Molecular FormulaC15H24Cl2N2O2
Molecular Weight335.28 g/mol
Exact Mass334.12
IUPAC Nameethyl (3S,4S)-3-amino-1-benzylpiperidine-4-carboxylate;dihydrochloride
SMILESCCOC(=O)[C@H]1CCN(Cc2ccccc2)C[C@H]1N.Cl.Cl
InChIInChI=1S/C15H22N2O2.2ClH/c1-2-19-15(18)13-8-9-17(11-14(13)16)10-12-6-4-3-5-7-12;;/h3-7,13-14H,2,8-11,16H2,1H3;2*1H/t13-,14+;;/m0../s1
InChIKeyZQEIWTCKPHMDLI-WICJZZOFSA-N
XLogP2.24
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-benzyl-3-ethylpiperidine-4-carboxylate
CID 146401947
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CID 143159635
ethyl (4R)-1-benzyl-4-methylpyrrolidine-3-carboxylate
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3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate
CID 155095649
ethyl 1-benzyl-4-(2-methylpropyl)pyrrolidine-3-carboxylate
CID 20662771
ethyl (3R,4R)-1-benzyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]piperidine-4-carboxylate
CID 102513130
ethyl (3R,4S)-1-benzyl-4-phenylpyrrolidine-3-carboxylate
CID 12922289
(3R,4R)-4-amino-1-benzylpyrrolidine-3-carboxylic acid;hydrochloride
CID 67778714
ethyl 1-benzyl-4-(5-chloropyrazin-2-yl)piperidine-3-carboxylate
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ethyl 1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylate
CID 57304770
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CID 118368119

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S)-3-amino-1-benzylpiperidine-4-carboxylate;dihydrochloride?
The IUPAC name of ethyl (3S,4S)-3-amino-1-benzylpiperidine-4-carboxylate;dihydrochloride (CID 155921053) is ethyl (3S,4S)-3-amino-1-benzylpiperidine-4-carboxylate;dihydrochloride.
What is the SMILES notation for ethyl (3S,4S)-3-amino-1-benzylpiperidine-4-carboxylate;dihydrochloride?
The canonical SMILES for ethyl (3S,4S)-3-amino-1-benzylpiperidine-4-carboxylate;dihydrochloride is CCOC(=O)[C@H]1CCN(Cc2ccccc2)C[C@H]1N.Cl.Cl.
What is the InChIKey of ethyl (3S,4S)-3-amino-1-benzylpiperidine-4-carboxylate;dihydrochloride?
The InChIKey is ZQEIWTCKPHMDLI-WICJZZOFSA-N. The full InChI is InChI=1S/C15H22N2O2.2ClH/c1-2-19-15(18)13-8-9-17(11-14(13)16)10-12-6-4-3-5-7-12;;/h3-7,13-14H,2,8-11,16H2,1H3;2*1H/t13-,14+;;/m0../s1.
What are the key properties of ethyl (3S,4S)-3-amino-1-benzylpiperidine-4-carboxylate;dihydrochloride?
ethyl (3S,4S)-3-amino-1-benzylpiperidine-4-carboxylate;dihydrochloride has a molecular weight of 335.28 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-3-amino-1-benzylpiperidine-4-carboxylate;dihydrochloride is sourced from PubChem (CID 155921053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).