tert-butyl N-(7-amino-8-cyclohexyl-5,5-difluoro-6-hydroxyoctan-4-yl)carbamate

C19H36F2N2O3 — CID 70089569

IUPACtert-butyl N-(7-amino-8-cyclohexyl-5,5-difluoro-6-hydroxyoctan-4-yl)carbamate
SMILESCCCC(NC(=O)OC(C)(C)C)C(F)(F)C(O)C(N)CC1CCCCC1
InChIInChI=1S/C19H36F2N2O3/c1-5-9-15(23-17(25)26-18(2,3)4)19(20,21)16(24)14(22)12-13-10-7-6-8-11-13/h13-16,24H,5-12,22H2,1-4H3,(H,23,25)
InChIKeyXTIBAGAHZBFHBC-UHFFFAOYSA-N
MW378.50 g/mol
LogP3.97
Rot. Bonds8

About tert-butyl N-(7-amino-8-cyclohexyl-5,5-difluoro-6-hydroxyoctan-4-yl)carbamate

tert-butyl N-(7-amino-8-cyclohexyl-5,5-difluoro-6-hydroxyoctan-4-yl)carbamate (PubChem CID 70089569) has the molecular formula C19H36F2N2O3 and a molecular weight of 378.50 g/mol. Its IUPAC name is tert-butyl N-(7-amino-8-cyclohexyl-5,5-difluoro-6-hydroxyoctan-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(7-amino-8-cyclohexyl-5,5-difluoro-6-hydroxyoctan-4-yl)carbamate
PubChem CID70089569
Molecular FormulaC19H36F2N2O3
Molecular Weight378.50 g/mol
Exact Mass378.27
IUPAC Nametert-butyl N-(7-amino-8-cyclohexyl-5,5-difluoro-6-hydroxyoctan-4-yl)carbamate
SMILESCCCC(NC(=O)OC(C)(C)C)C(F)(F)C(O)C(N)CC1CCCCC1
InChIInChI=1S/C19H36F2N2O3/c1-5-9-15(23-17(25)26-18(2,3)4)19(20,21)16(24)14(22)12-13-10-7-6-8-11-13/h13-16,24H,5-12,22H2,1-4H3,(H,23,25)
InChIKeyXTIBAGAHZBFHBC-UHFFFAOYSA-N
XLogP3.97
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(7-amino-8-cyclohexyl-5,5-difluoro-6-hydroxyoctan-4-yl)carbamate?
The IUPAC name of tert-butyl N-(7-amino-8-cyclohexyl-5,5-difluoro-6-hydroxyoctan-4-yl)carbamate (CID 70089569) is tert-butyl N-(7-amino-8-cyclohexyl-5,5-difluoro-6-hydroxyoctan-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-(7-amino-8-cyclohexyl-5,5-difluoro-6-hydroxyoctan-4-yl)carbamate?
The canonical SMILES for tert-butyl N-(7-amino-8-cyclohexyl-5,5-difluoro-6-hydroxyoctan-4-yl)carbamate is CCCC(NC(=O)OC(C)(C)C)C(F)(F)C(O)C(N)CC1CCCCC1.
What is the InChIKey of tert-butyl N-(7-amino-8-cyclohexyl-5,5-difluoro-6-hydroxyoctan-4-yl)carbamate?
The InChIKey is XTIBAGAHZBFHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36F2N2O3/c1-5-9-15(23-17(25)26-18(2,3)4)19(20,21)16(24)14(22)12-13-10-7-6-8-11-13/h13-16,24H,5-12,22H2,1-4H3,(H,23,25).
What are the key properties of tert-butyl N-(7-amino-8-cyclohexyl-5,5-difluoro-6-hydroxyoctan-4-yl)carbamate?
tert-butyl N-(7-amino-8-cyclohexyl-5,5-difluoro-6-hydroxyoctan-4-yl)carbamate has a molecular weight of 378.50 g/mol, XLogP of 3.97, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(7-amino-8-cyclohexyl-5,5-difluoro-6-hydroxyoctan-4-yl)carbamate is sourced from PubChem (CID 70089569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).