oxalic acid;2-phenylethyl (3S,4R)-1-ethyl-4-phenylpiperidine-3-carboxylate

C24H29NO6 — CID 71461631

IUPACoxalic acid;2-phenylethyl (3S,4R)-1-ethyl-4-phenylpiperidine-3-carboxylate
SMILESCCN1CC[C@@H](c2ccccc2)[C@H](C(=O)OCCc2ccccc2)C1.O=C(O)C(=O)O
InChIInChI=1S/C22H27NO2.C2H2O4/c1-2-23-15-13-20(19-11-7-4-8-12-19)21(17-23)22(24)25-16-14-18-9-5-3-6-10-18;3-1(4)2(5)6/h3-12,20-21H,2,13-17H2,1H3;(H,3,4)(H,5,6)/t20-,21+;/m0./s1
InChIKeyOZCCPRJEWJXRBF-JUDYQFGCSA-N
MW427.50 g/mol
LogP3.05
Rot. Bonds6

About oxalic acid;2-phenylethyl (3S,4R)-1-ethyl-4-phenylpiperidine-3-carboxylate

oxalic acid;2-phenylethyl (3S,4R)-1-ethyl-4-phenylpiperidine-3-carboxylate (PubChem CID 71461631) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is oxalic acid;2-phenylethyl (3S,4R)-1-ethyl-4-phenylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameoxalic acid;2-phenylethyl (3S,4R)-1-ethyl-4-phenylpiperidine-3-carboxylate
PubChem CID71461631
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Nameoxalic acid;2-phenylethyl (3S,4R)-1-ethyl-4-phenylpiperidine-3-carboxylate
SMILESCCN1CC[C@@H](c2ccccc2)[C@H](C(=O)OCCc2ccccc2)C1.O=C(O)C(=O)O
InChIInChI=1S/C22H27NO2.C2H2O4/c1-2-23-15-13-20(19-11-7-4-8-12-19)21(17-23)22(24)25-16-14-18-9-5-3-6-10-18;3-1(4)2(5)6/h3-12,20-21H,2,13-17H2,1H3;(H,3,4)(H,5,6)/t20-,21+;/m0./s1
InChIKeyOZCCPRJEWJXRBF-JUDYQFGCSA-N
XLogP3.05
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R,4S)-1-benzyl-4-phenylpyrrolidine-3-carboxylate
CID 12922289
methyl 1-oxido-4-phenylpiperidine-3-carboxylate
CID 87687004
(3R,4R)-1-(2,2-difluoroethyl)-4-(2-phenylethoxycarbonyl)pyrrolidine-3-carboxylic acid
CID 59800164
ethyl 1-benzyl-4-(5-chloropyrazin-2-yl)piperidine-3-carboxylate
CID 175598908
ethyl 1-benzyl-4-hydroxypiperidine-3-carboxylate;hydrochloride
CID 165176370
ethyl (2S)-2-phenylcyclohexane-1-carboxylate
CID 101094608
2-[(3R,4R)-3-ethyl-4-phenylpiperidin-1-yl]acetic acid
CID 129434571
2-(3-amino-4-phenylpiperidin-1-yl)acetic acid
CID 174681284
ethyl (3R,4S)-1-benzyl-4-(3,5-dimethoxyphenyl)pyrrolidine-3-carboxylate
CID 172878554
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid;ethane;iodoethane
CID 123682469
butyl 2-(3-phenylpyrrolidin-1-yl)acetate
CID 51128738
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[ethyl(2-phenylethoxycarbonyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 59895060

Frequently Asked Questions

What is the IUPAC name of oxalic acid;2-phenylethyl (3S,4R)-1-ethyl-4-phenylpiperidine-3-carboxylate?
The IUPAC name of oxalic acid;2-phenylethyl (3S,4R)-1-ethyl-4-phenylpiperidine-3-carboxylate (CID 71461631) is oxalic acid;2-phenylethyl (3S,4R)-1-ethyl-4-phenylpiperidine-3-carboxylate.
What is the SMILES notation for oxalic acid;2-phenylethyl (3S,4R)-1-ethyl-4-phenylpiperidine-3-carboxylate?
The canonical SMILES for oxalic acid;2-phenylethyl (3S,4R)-1-ethyl-4-phenylpiperidine-3-carboxylate is CCN1CC[C@@H](c2ccccc2)[C@H](C(=O)OCCc2ccccc2)C1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;2-phenylethyl (3S,4R)-1-ethyl-4-phenylpiperidine-3-carboxylate?
The InChIKey is OZCCPRJEWJXRBF-JUDYQFGCSA-N. The full InChI is InChI=1S/C22H27NO2.C2H2O4/c1-2-23-15-13-20(19-11-7-4-8-12-19)21(17-23)22(24)25-16-14-18-9-5-3-6-10-18;3-1(4)2(5)6/h3-12,20-21H,2,13-17H2,1H3;(H,3,4)(H,5,6)/t20-,21+;/m0./s1.
What are the key properties of oxalic acid;2-phenylethyl (3S,4R)-1-ethyl-4-phenylpiperidine-3-carboxylate?
oxalic acid;2-phenylethyl (3S,4R)-1-ethyl-4-phenylpiperidine-3-carboxylate has a molecular weight of 427.50 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;2-phenylethyl (3S,4R)-1-ethyl-4-phenylpiperidine-3-carboxylate is sourced from PubChem (CID 71461631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).