benzyl (2S,4S)-4-(cyclopropylmethoxy)-2-[4-(cyclopropylmethoxycarbonyl)phenyl]piperidine-1-carboxylate

C28H33NO5 — CID 167472428

IUPACbenzyl (2S,4S)-4-(cyclopropylmethoxy)-2-[4-(cyclopropylmethoxycarbonyl)phenyl]piperidine-1-carboxylate
SMILESO=C(OCC1CC1)c1ccc([C@@H]2C[C@@H](OCC3CC3)CCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C28H33NO5/c30-27(33-18-22-8-9-22)24-12-10-23(11-13-24)26-16-25(32-17-21-6-7-21)14-15-29(26)28(31)34-19-20-4-2-1-3-5-20/h1-5,10-13,21-22,25-26H,6-9,14-19H2/t25-,26-/m0/s1
InChIKeyPUYOLPYUWFAWMZ-UIOOFZCWSA-N
MW463.57 g/mol
LogP5.52
Rot. Bonds9

About benzyl (2S,4S)-4-(cyclopropylmethoxy)-2-[4-(cyclopropylmethoxycarbonyl)phenyl]piperidine-1-carboxylate

benzyl (2S,4S)-4-(cyclopropylmethoxy)-2-[4-(cyclopropylmethoxycarbonyl)phenyl]piperidine-1-carboxylate (PubChem CID 167472428) has the molecular formula C28H33NO5 and a molecular weight of 463.57 g/mol. Its IUPAC name is benzyl (2S,4S)-4-(cyclopropylmethoxy)-2-[4-(cyclopropylmethoxycarbonyl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4S)-4-(cyclopropylmethoxy)-2-[4-(cyclopropylmethoxycarbonyl)phenyl]piperidine-1-carboxylate
PubChem CID167472428
Molecular FormulaC28H33NO5
Molecular Weight463.57 g/mol
Exact Mass463.24
IUPAC Namebenzyl (2S,4S)-4-(cyclopropylmethoxy)-2-[4-(cyclopropylmethoxycarbonyl)phenyl]piperidine-1-carboxylate
SMILESO=C(OCC1CC1)c1ccc([C@@H]2C[C@@H](OCC3CC3)CCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C28H33NO5/c30-27(33-18-22-8-9-22)24-12-10-23(11-13-24)26-16-25(32-17-21-6-7-21)14-15-29(26)28(31)34-19-20-4-2-1-3-5-20/h1-5,10-13,21-22,25-26H,6-9,14-19H2/t25-,26-/m0/s1
InChIKeyPUYOLPYUWFAWMZ-UIOOFZCWSA-N
XLogP5.52
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.57
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2S,4S)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 121362645
benzyl 4-ethoxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 155892626
benzyl (2S,4S)-2-(4-methoxycarbonylphenyl)-4-[2-(oxan-2-yloxy)ethoxy]piperidine-1-carboxylate
CID 164586218
benzyl (3R)-3-(cyclopropylmethoxy)pyrrolidine-1-carboxylate
CID 129379459
benzyl 4-ethoxy-2-(4-formyloxyphenyl)piperidine-1-carboxylate
CID 169049788
benzyl (2S,4R)-4-fluoro-2-phenylpiperidine-1-carboxylate
CID 140925152
benzyl (2S)-4-ethoxy-2-(4-ethoxycarbonyl-2-methoxyphenyl)piperidine-1-carboxylate
CID 164586237
benzyl (2R,4R)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate
CID 135283968
benzyl 2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate
CID 135352170
benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 129389012
benzyl (2R,4S)-2-(3,4-difluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 86672011
benzyl 2-(4-cyanophenyl)-4-(sulfonylmethyl)piperidine-1-carboxylate
CID 176894561

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S)-4-(cyclopropylmethoxy)-2-[4-(cyclopropylmethoxycarbonyl)phenyl]piperidine-1-carboxylate?
The IUPAC name of benzyl (2S,4S)-4-(cyclopropylmethoxy)-2-[4-(cyclopropylmethoxycarbonyl)phenyl]piperidine-1-carboxylate (CID 167472428) is benzyl (2S,4S)-4-(cyclopropylmethoxy)-2-[4-(cyclopropylmethoxycarbonyl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4S)-4-(cyclopropylmethoxy)-2-[4-(cyclopropylmethoxycarbonyl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4S)-4-(cyclopropylmethoxy)-2-[4-(cyclopropylmethoxycarbonyl)phenyl]piperidine-1-carboxylate is O=C(OCC1CC1)c1ccc([C@@H]2C[C@@H](OCC3CC3)CCN2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (2S,4S)-4-(cyclopropylmethoxy)-2-[4-(cyclopropylmethoxycarbonyl)phenyl]piperidine-1-carboxylate?
The InChIKey is PUYOLPYUWFAWMZ-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H33NO5/c30-27(33-18-22-8-9-22)24-12-10-23(11-13-24)26-16-25(32-17-21-6-7-21)14-15-29(26)28(31)34-19-20-4-2-1-3-5-20/h1-5,10-13,21-22,25-26H,6-9,14-19H2/t25-,26-/m0/s1.
What are the key properties of benzyl (2S,4S)-4-(cyclopropylmethoxy)-2-[4-(cyclopropylmethoxycarbonyl)phenyl]piperidine-1-carboxylate?
benzyl (2S,4S)-4-(cyclopropylmethoxy)-2-[4-(cyclopropylmethoxycarbonyl)phenyl]piperidine-1-carboxylate has a molecular weight of 463.57 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4S)-4-(cyclopropylmethoxy)-2-[4-(cyclopropylmethoxycarbonyl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 167472428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).