tert-butyl-[1-[2-(1-hydroxycyclohexyl)-2-naphthalen-2-ylacetyl]piperidin-4-yl]carbamic acid

C28H38N2O4 — CID 68855737

IUPACtert-butyl-[1-[2-(1-hydroxycyclohexyl)-2-naphthalen-2-ylacetyl]piperidin-4-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCN(C(=O)C(c2ccc3ccccc3c2)C2(O)CCCCC2)CC1
InChIInChI=1S/C28H38N2O4/c1-27(2,3)30(26(32)33)23-13-17-29(18-14-23)25(31)24(28(34)15-7-4-8-16-28)22-12-11-20-9-5-6-10-21(20)19-22/h5-6,9-12,19,23-24,34H,4,7-8,13-18H2,1-3H3,(H,32,33)
InChIKeyQSZBPGZOYNTKAC-UHFFFAOYSA-N
MW466.62 g/mol
LogP5.39
Rot. Bonds4

About tert-butyl-[1-[2-(1-hydroxycyclohexyl)-2-naphthalen-2-ylacetyl]piperidin-4-yl]carbamic acid

tert-butyl-[1-[2-(1-hydroxycyclohexyl)-2-naphthalen-2-ylacetyl]piperidin-4-yl]carbamic acid (PubChem CID 68855737) has the molecular formula C28H38N2O4 and a molecular weight of 466.62 g/mol. Its IUPAC name is tert-butyl-[1-[2-(1-hydroxycyclohexyl)-2-naphthalen-2-ylacetyl]piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-[2-(1-hydroxycyclohexyl)-2-naphthalen-2-ylacetyl]piperidin-4-yl]carbamic acid
PubChem CID68855737
Molecular FormulaC28H38N2O4
Molecular Weight466.62 g/mol
Exact Mass466.28
IUPAC Nametert-butyl-[1-[2-(1-hydroxycyclohexyl)-2-naphthalen-2-ylacetyl]piperidin-4-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCN(C(=O)C(c2ccc3ccccc3c2)C2(O)CCCCC2)CC1
InChIInChI=1S/C28H38N2O4/c1-27(2,3)30(26(32)33)23-13-17-29(18-14-23)25(31)24(28(34)15-7-4-8-16-28)22-12-11-20-9-5-6-10-21(20)19-22/h5-6,9-12,19,23-24,34H,4,7-8,13-18H2,1-3H3,(H,32,33)
InChIKeyQSZBPGZOYNTKAC-UHFFFAOYSA-N
XLogP5.39
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.62
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[2-(1-hydroxycyclohexyl)-2-naphthalen-2-ylacetyl]piperidin-4-yl]carbamic acid?
The IUPAC name of tert-butyl-[1-[2-(1-hydroxycyclohexyl)-2-naphthalen-2-ylacetyl]piperidin-4-yl]carbamic acid (CID 68855737) is tert-butyl-[1-[2-(1-hydroxycyclohexyl)-2-naphthalen-2-ylacetyl]piperidin-4-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-[2-(1-hydroxycyclohexyl)-2-naphthalen-2-ylacetyl]piperidin-4-yl]carbamic acid?
The canonical SMILES for tert-butyl-[1-[2-(1-hydroxycyclohexyl)-2-naphthalen-2-ylacetyl]piperidin-4-yl]carbamic acid is CC(C)(C)N(C(=O)O)C1CCN(C(=O)C(c2ccc3ccccc3c2)C2(O)CCCCC2)CC1.
What is the InChIKey of tert-butyl-[1-[2-(1-hydroxycyclohexyl)-2-naphthalen-2-ylacetyl]piperidin-4-yl]carbamic acid?
The InChIKey is QSZBPGZOYNTKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O4/c1-27(2,3)30(26(32)33)23-13-17-29(18-14-23)25(31)24(28(34)15-7-4-8-16-28)22-12-11-20-9-5-6-10-21(20)19-22/h5-6,9-12,19,23-24,34H,4,7-8,13-18H2,1-3H3,(H,32,33).
What are the key properties of tert-butyl-[1-[2-(1-hydroxycyclohexyl)-2-naphthalen-2-ylacetyl]piperidin-4-yl]carbamic acid?
tert-butyl-[1-[2-(1-hydroxycyclohexyl)-2-naphthalen-2-ylacetyl]piperidin-4-yl]carbamic acid has a molecular weight of 466.62 g/mol, XLogP of 5.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[2-(1-hydroxycyclohexyl)-2-naphthalen-2-ylacetyl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 68855737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).