tert-butyl N-[1-[2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-2-yl]carbamate

C31H41ClN2O5 — CID 90714697

IUPACtert-butyl N-[1-[2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCCN1C(=O)C(c1ccc(OCc2ccccc2)c(Cl)c1)C1(O)CCCCC1
InChIInChI=1S/C31H41ClN2O5/c1-30(2,3)39-29(36)33-26-14-8-11-19-34(26)28(35)27(31(37)17-9-5-10-18-31)23-15-16-25(24(32)20-23)38-21-22-12-6-4-7-13-22/h4,6-7,12-13,15-16,20,26-27,37H,5,8-11,14,17-19,21H2,1-3H3,(H,33,36)
InChIKeyRJPWKAOZGSBSDB-UHFFFAOYSA-N
MW557.13 g/mol
LogP6.56
Rot. Bonds7

About tert-butyl N-[1-[2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-2-yl]carbamate

tert-butyl N-[1-[2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-2-yl]carbamate (PubChem CID 90714697) has the molecular formula C31H41ClN2O5 and a molecular weight of 557.13 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-2-yl]carbamate
PubChem CID90714697
Molecular FormulaC31H41ClN2O5
Molecular Weight557.13 g/mol
Exact Mass556.27
IUPAC Nametert-butyl N-[1-[2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCCN1C(=O)C(c1ccc(OCc2ccccc2)c(Cl)c1)C1(O)CCCCC1
InChIInChI=1S/C31H41ClN2O5/c1-30(2,3)39-29(36)33-26-14-8-11-19-34(26)28(35)27(31(37)17-9-5-10-18-31)23-15-16-25(24(32)20-23)38-21-22-12-6-4-7-13-22/h4,6-7,12-13,15-16,20,26-27,37H,5,8-11,14,17-19,21H2,1-3H3,(H,33,36)
InChIKeyRJPWKAOZGSBSDB-UHFFFAOYSA-N
XLogP6.56
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.13
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-2-yl]carbamate (CID 90714697) is tert-butyl N-[1-[2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-2-yl]carbamate is CC(C)(C)OC(=O)NC1CCCCN1C(=O)C(c1ccc(OCc2ccccc2)c(Cl)c1)C1(O)CCCCC1.
What is the InChIKey of tert-butyl N-[1-[2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-2-yl]carbamate?
The InChIKey is RJPWKAOZGSBSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41ClN2O5/c1-30(2,3)39-29(36)33-26-14-8-11-19-34(26)28(35)27(31(37)17-9-5-10-18-31)23-15-16-25(24(32)20-23)38-21-22-12-6-4-7-13-22/h4,6-7,12-13,15-16,20,26-27,37H,5,8-11,14,17-19,21H2,1-3H3,(H,33,36).
What are the key properties of tert-butyl N-[1-[2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-2-yl]carbamate?
tert-butyl N-[1-[2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-2-yl]carbamate has a molecular weight of 557.13 g/mol, XLogP of 6.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-2-yl]carbamate is sourced from PubChem (CID 90714697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).