tert-butyl N-[[2-[(3,3-difluoro-2-hydroxypropyl)amino]cyclohexyl]methyl]carbamate

C15H28F2N2O3 — CID 103948691

IUPACtert-butyl N-[[2-[(3,3-difluoro-2-hydroxypropyl)amino]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCCC1NCC(O)C(F)F
InChIInChI=1S/C15H28F2N2O3/c1-15(2,3)22-14(21)19-8-10-6-4-5-7-11(10)18-9-12(20)13(16)17/h10-13,18,20H,4-9H2,1-3H3,(H,19,21)
InChIKeyDKSYBLAPRMLIPF-UHFFFAOYSA-N
MW322.40 g/mol
LogP2.29
Rot. Bonds6

About tert-butyl N-[[2-[(3,3-difluoro-2-hydroxypropyl)amino]cyclohexyl]methyl]carbamate

tert-butyl N-[[2-[(3,3-difluoro-2-hydroxypropyl)amino]cyclohexyl]methyl]carbamate (PubChem CID 103948691) has the molecular formula C15H28F2N2O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is tert-butyl N-[[2-[(3,3-difluoro-2-hydroxypropyl)amino]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[(3,3-difluoro-2-hydroxypropyl)amino]cyclohexyl]methyl]carbamate
PubChem CID103948691
Molecular FormulaC15H28F2N2O3
Molecular Weight322.40 g/mol
Exact Mass322.21
IUPAC Nametert-butyl N-[[2-[(3,3-difluoro-2-hydroxypropyl)amino]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCCC1NCC(O)C(F)F
InChIInChI=1S/C15H28F2N2O3/c1-15(2,3)22-14(21)19-8-10-6-4-5-7-11(10)18-9-12(20)13(16)17/h10-13,18,20H,4-9H2,1-3H3,(H,19,21)
InChIKeyDKSYBLAPRMLIPF-UHFFFAOYSA-N
XLogP2.29
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[(3,3-difluoro-2-hydroxypropyl)amino]cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-[(3,3-difluoro-2-hydroxypropyl)amino]cyclohexyl]methyl]carbamate (CID 103948691) is tert-butyl N-[[2-[(3,3-difluoro-2-hydroxypropyl)amino]cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[(3,3-difluoro-2-hydroxypropyl)amino]cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-[(3,3-difluoro-2-hydroxypropyl)amino]cyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCCCC1NCC(O)C(F)F.
What is the InChIKey of tert-butyl N-[[2-[(3,3-difluoro-2-hydroxypropyl)amino]cyclohexyl]methyl]carbamate?
The InChIKey is DKSYBLAPRMLIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F2N2O3/c1-15(2,3)22-14(21)19-8-10-6-4-5-7-11(10)18-9-12(20)13(16)17/h10-13,18,20H,4-9H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-[[2-[(3,3-difluoro-2-hydroxypropyl)amino]cyclohexyl]methyl]carbamate?
tert-butyl N-[[2-[(3,3-difluoro-2-hydroxypropyl)amino]cyclohexyl]methyl]carbamate has a molecular weight of 322.40 g/mol, XLogP of 2.29, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[(3,3-difluoro-2-hydroxypropyl)amino]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 103948691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).