benzyl (2S)-4-ethoxy-2-(4-ethoxycarbonyl-2-methoxyphenyl)piperidine-1-carboxylate

C25H31NO6 — CID 164586237

IUPACbenzyl (2S)-4-ethoxy-2-(4-ethoxycarbonyl-2-methoxyphenyl)piperidine-1-carboxylate
SMILESCCOC(=O)c1ccc([C@@H]2CC(OCC)CCN2C(=O)OCc2ccccc2)c(OC)c1
InChIInChI=1S/C25H31NO6/c1-4-30-20-13-14-26(25(28)32-17-18-9-7-6-8-10-18)22(16-20)21-12-11-19(15-23(21)29-3)24(27)31-5-2/h6-12,15,20,22H,4-5,13-14,16-17H2,1-3H3/t20?,22-/m0/s1
InChIKeyPWPKSIGEXTZKAV-IAXKEJLGSA-N
MW441.52 g/mol
LogP4.75
Rot. Bonds8

About benzyl (2S)-4-ethoxy-2-(4-ethoxycarbonyl-2-methoxyphenyl)piperidine-1-carboxylate

benzyl (2S)-4-ethoxy-2-(4-ethoxycarbonyl-2-methoxyphenyl)piperidine-1-carboxylate (PubChem CID 164586237) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is benzyl (2S)-4-ethoxy-2-(4-ethoxycarbonyl-2-methoxyphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-4-ethoxy-2-(4-ethoxycarbonyl-2-methoxyphenyl)piperidine-1-carboxylate
PubChem CID164586237
Molecular FormulaC25H31NO6
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Namebenzyl (2S)-4-ethoxy-2-(4-ethoxycarbonyl-2-methoxyphenyl)piperidine-1-carboxylate
SMILESCCOC(=O)c1ccc([C@@H]2CC(OCC)CCN2C(=O)OCc2ccccc2)c(OC)c1
InChIInChI=1S/C25H31NO6/c1-4-30-20-13-14-26(25(28)32-17-18-9-7-6-8-10-18)22(16-20)21-12-11-19(15-23(21)29-3)24(27)31-5-2/h6-12,15,20,22H,4-5,13-14,16-17H2,1-3H3/t20?,22-/m0/s1
InChIKeyPWPKSIGEXTZKAV-IAXKEJLGSA-N
XLogP4.75
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 4-ethoxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 155892626
benzyl 4-ethoxy-2-(4-formyloxyphenyl)piperidine-1-carboxylate
CID 169049788
benzyl (2S,4S)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 121362645
benzyl (2S,4S)-4-(cyclopropylmethoxy)-2-[4-(cyclopropylmethoxycarbonyl)phenyl]piperidine-1-carboxylate
CID 167472428
2-[2-(2-acetamidoethoxy)-4-methoxycarbonylphenyl]-4-ethoxypiperidine-1-carboxylic acid
CID 175472123
4-ethoxy-2-[4-methoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]piperidine-1-carboxylic acid
CID 175472064
benzyl (2S,4S)-2-(4-methoxycarbonylphenyl)-4-[2-(oxan-2-yloxy)ethoxy]piperidine-1-carboxylate
CID 164586218
benzyl 9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate
CID 129067856
4-ethoxycarbonyl-2-phenylmethoxybenzoic acid
CID 175330974
benzyl (1S,8R)-5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 175961281
ethyl 2-methyl-3-phenylmethoxypyrrolidine-1-carboxylate
CID 141321691
ethyl 2-(4-acetyl-2-methoxyphenyl)-4-methylpiperazine-1-carboxylate;hydrochloride
CID 141497195

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-ethoxy-2-(4-ethoxycarbonyl-2-methoxyphenyl)piperidine-1-carboxylate?
The IUPAC name of benzyl (2S)-4-ethoxy-2-(4-ethoxycarbonyl-2-methoxyphenyl)piperidine-1-carboxylate (CID 164586237) is benzyl (2S)-4-ethoxy-2-(4-ethoxycarbonyl-2-methoxyphenyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-4-ethoxy-2-(4-ethoxycarbonyl-2-methoxyphenyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-4-ethoxy-2-(4-ethoxycarbonyl-2-methoxyphenyl)piperidine-1-carboxylate is CCOC(=O)c1ccc([C@@H]2CC(OCC)CCN2C(=O)OCc2ccccc2)c(OC)c1.
What is the InChIKey of benzyl (2S)-4-ethoxy-2-(4-ethoxycarbonyl-2-methoxyphenyl)piperidine-1-carboxylate?
The InChIKey is PWPKSIGEXTZKAV-IAXKEJLGSA-N. The full InChI is InChI=1S/C25H31NO6/c1-4-30-20-13-14-26(25(28)32-17-18-9-7-6-8-10-18)22(16-20)21-12-11-19(15-23(21)29-3)24(27)31-5-2/h6-12,15,20,22H,4-5,13-14,16-17H2,1-3H3/t20?,22-/m0/s1.
What are the key properties of benzyl (2S)-4-ethoxy-2-(4-ethoxycarbonyl-2-methoxyphenyl)piperidine-1-carboxylate?
benzyl (2S)-4-ethoxy-2-(4-ethoxycarbonyl-2-methoxyphenyl)piperidine-1-carboxylate has a molecular weight of 441.52 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4-ethoxy-2-(4-ethoxycarbonyl-2-methoxyphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 164586237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).