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

C30H39BrN2O4 — CID 91249616

IUPACtert-butyl N-[1-[2-[4-(3-bromophenyl)phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)C(c2ccc(-c3cccc(Br)c3)cc2)C2(O)CCCCC2)CC1
InChIInChI=1S/C30H39BrN2O4/c1-29(2,3)37-28(35)32-25-14-18-33(19-15-25)27(34)26(30(36)16-5-4-6-17-30)22-12-10-21(11-13-22)23-8-7-9-24(31)20-23/h7-13,20,25-26,36H,4-6,14-19H2,1-3H3,(H,32,35)
InChIKeyKLQATWSBLXSQTA-UHFFFAOYSA-N
MW571.56 g/mol
LogP6.41
Rot. Bonds5

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

tert-butyl N-[1-[2-[4-(3-bromophenyl)phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate (PubChem CID 91249616) has the molecular formula C30H39BrN2O4 and a molecular weight of 571.56 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[4-(3-bromophenyl)phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[4-(3-bromophenyl)phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate
PubChem CID91249616
Molecular FormulaC30H39BrN2O4
Molecular Weight571.56 g/mol
Exact Mass570.21
IUPAC Nametert-butyl N-[1-[2-[4-(3-bromophenyl)phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)C(c2ccc(-c3cccc(Br)c3)cc2)C2(O)CCCCC2)CC1
InChIInChI=1S/C30H39BrN2O4/c1-29(2,3)37-28(35)32-25-14-18-33(19-15-25)27(34)26(30(36)16-5-4-6-17-30)22-12-10-21(11-13-22)23-8-7-9-24(31)20-23/h7-13,20,25-26,36H,4-6,14-19H2,1-3H3,(H,32,35)
InChIKeyKLQATWSBLXSQTA-UHFFFAOYSA-N
XLogP6.41
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.56
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[4-(3-bromophenyl)phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[4-(3-bromophenyl)phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate (CID 91249616) is tert-butyl N-[1-[2-[4-(3-bromophenyl)phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[4-(3-bromophenyl)phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[4-(3-bromophenyl)phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(C(=O)C(c2ccc(-c3cccc(Br)c3)cc2)C2(O)CCCCC2)CC1.
What is the InChIKey of tert-butyl N-[1-[2-[4-(3-bromophenyl)phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate?
The InChIKey is KLQATWSBLXSQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39BrN2O4/c1-29(2,3)37-28(35)32-25-14-18-33(19-15-25)27(34)26(30(36)16-5-4-6-17-30)22-12-10-21(11-13-22)23-8-7-9-24(31)20-23/h7-13,20,25-26,36H,4-6,14-19H2,1-3H3,(H,32,35).
What are the key properties of tert-butyl N-[1-[2-[4-(3-bromophenyl)phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[2-[4-(3-bromophenyl)phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate has a molecular weight of 571.56 g/mol, XLogP of 6.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[4-(3-bromophenyl)phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 91249616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).