tert-butyl N-[(3S)-1-(dimethylamino)-2,2-difluoro-3-hydroxy-1-oxohexan-3-yl]carbamate

C13H24F2N2O4 — CID 91258966

IUPACtert-butyl N-[(3S)-1-(dimethylamino)-2,2-difluoro-3-hydroxy-1-oxohexan-3-yl]carbamate
SMILESCCC[C@@](O)(NC(=O)OC(C)(C)C)C(F)(F)C(=O)N(C)C
InChIInChI=1S/C13H24F2N2O4/c1-7-8-12(20,13(14,15)9(18)17(5)6)16-10(19)21-11(2,3)4/h20H,7-8H2,1-6H3,(H,16,19)/t12-/m0/s1
InChIKeyNYOGHPNCFYNIGZ-LBPRGKRZSA-N
MW310.34 g/mol
LogP1.72
Rot. Bonds5

About tert-butyl N-[(3S)-1-(dimethylamino)-2,2-difluoro-3-hydroxy-1-oxohexan-3-yl]carbamate

tert-butyl N-[(3S)-1-(dimethylamino)-2,2-difluoro-3-hydroxy-1-oxohexan-3-yl]carbamate (PubChem CID 91258966) has the molecular formula C13H24F2N2O4 and a molecular weight of 310.34 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-(dimethylamino)-2,2-difluoro-3-hydroxy-1-oxohexan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-(dimethylamino)-2,2-difluoro-3-hydroxy-1-oxohexan-3-yl]carbamate
PubChem CID91258966
Molecular FormulaC13H24F2N2O4
Molecular Weight310.34 g/mol
Exact Mass310.17
IUPAC Nametert-butyl N-[(3S)-1-(dimethylamino)-2,2-difluoro-3-hydroxy-1-oxohexan-3-yl]carbamate
SMILESCCC[C@@](O)(NC(=O)OC(C)(C)C)C(F)(F)C(=O)N(C)C
InChIInChI=1S/C13H24F2N2O4/c1-7-8-12(20,13(14,15)9(18)17(5)6)16-10(19)21-11(2,3)4/h20H,7-8H2,1-6H3,(H,16,19)/t12-/m0/s1
InChIKeyNYOGHPNCFYNIGZ-LBPRGKRZSA-N
XLogP1.72
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2R)-1-amino-2-methylpentan-2-yl]carbamate
CID 129411644
tert-butyl N-(1-amino-3-methylhexan-3-yl)carbamate
CID 151269852
(3S)-3-amino-2,2-difluoro-3-hydroxy-N,N-dimethylhexanamide
CID 150023035
tert-butyl N-(4-methylnonan-4-yl)carbamate
CID 130223651
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propylpentanoic acid
CID 2762257
(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 39870673
tert-butyl N-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)carbamate
CID 22282534
methyl 2-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 88646273
tert-butyl N-[2-(3-ethyl-3-hydroxypentoxy)propan-2-yl]carbamate
CID 123452082
5,5,5-trifluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-propylpentanoic acid
CID 106488386
2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 142350592
tert-butyl N-[2-(aminomethyl)-2-methylpentyl]carbamate
CID 84726317

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-(dimethylamino)-2,2-difluoro-3-hydroxy-1-oxohexan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-(dimethylamino)-2,2-difluoro-3-hydroxy-1-oxohexan-3-yl]carbamate (CID 91258966) is tert-butyl N-[(3S)-1-(dimethylamino)-2,2-difluoro-3-hydroxy-1-oxohexan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-(dimethylamino)-2,2-difluoro-3-hydroxy-1-oxohexan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-(dimethylamino)-2,2-difluoro-3-hydroxy-1-oxohexan-3-yl]carbamate is CCC[C@@](O)(NC(=O)OC(C)(C)C)C(F)(F)C(=O)N(C)C.
What is the InChIKey of tert-butyl N-[(3S)-1-(dimethylamino)-2,2-difluoro-3-hydroxy-1-oxohexan-3-yl]carbamate?
The InChIKey is NYOGHPNCFYNIGZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H24F2N2O4/c1-7-8-12(20,13(14,15)9(18)17(5)6)16-10(19)21-11(2,3)4/h20H,7-8H2,1-6H3,(H,16,19)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-(dimethylamino)-2,2-difluoro-3-hydroxy-1-oxohexan-3-yl]carbamate?
tert-butyl N-[(3S)-1-(dimethylamino)-2,2-difluoro-3-hydroxy-1-oxohexan-3-yl]carbamate has a molecular weight of 310.34 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-(dimethylamino)-2,2-difluoro-3-hydroxy-1-oxohexan-3-yl]carbamate is sourced from PubChem (CID 91258966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).