benzyl N-[(2R)-1-amino-3,3-difluorohexan-2-yl]carbamate

C14H20F2N2O2 — CID 130316482

IUPACbenzyl N-[(2R)-1-amino-3,3-difluorohexan-2-yl]carbamate
SMILESCCCC(F)(F)[C@@H](CN)NC(=O)OCc1ccccc1
InChIInChI=1S/C14H20F2N2O2/c1-2-8-14(15,16)12(9-17)18-13(19)20-10-11-6-4-3-5-7-11/h3-7,12H,2,8-10,17H2,1H3,(H,18,19)/t12-/m1/s1
InChIKeyKAIIOKLBSURGES-GFCCVEGCSA-N
MW286.32 g/mol
LogP2.68
Rot. Bonds7

About benzyl N-[(2R)-1-amino-3,3-difluorohexan-2-yl]carbamate

benzyl N-[(2R)-1-amino-3,3-difluorohexan-2-yl]carbamate (PubChem CID 130316482) has the molecular formula C14H20F2N2O2 and a molecular weight of 286.32 g/mol. Its IUPAC name is benzyl N-[(2R)-1-amino-3,3-difluorohexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-amino-3,3-difluorohexan-2-yl]carbamate
PubChem CID130316482
Molecular FormulaC14H20F2N2O2
Molecular Weight286.32 g/mol
Exact Mass286.15
IUPAC Namebenzyl N-[(2R)-1-amino-3,3-difluorohexan-2-yl]carbamate
SMILESCCCC(F)(F)[C@@H](CN)NC(=O)OCc1ccccc1
InChIInChI=1S/C14H20F2N2O2/c1-2-8-14(15,16)12(9-17)18-13(19)20-10-11-6-4-3-5-7-11/h3-7,12H,2,8-10,17H2,1H3,(H,18,19)/t12-/m1/s1
InChIKeyKAIIOKLBSURGES-GFCCVEGCSA-N
XLogP2.68
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4,4,4-trifluoro-3-(phenylmethoxycarbonylamino)butanoate
CID 162782346
methyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate
CID 11077150
dimethyl 2,2-difluoro-4-(phenylmethoxycarbonylamino)pentanedioate
CID 56926837
benzyl N-(1-aminobutan-2-yl)carbamate;hydrochloride
CID 45072684
benzyl N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]carbamate
CID 59064326
benzyl N-[(3S)-6,6,7,7,7-pentafluoro-2-hydroxy-2-methylheptan-3-yl]carbamate
CID 129410876
ethyl 3-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 57331908
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
benzyl N-(1-amino-2,2,2-trifluoroethyl)carbamate
CID 45036579
benzyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate
CID 825900
2,2-diethoxy-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 118194605
(2S,3R)-2-(phenylmethoxycarbonylamino)-3-(trifluoromethyl)pentanoic acid
CID 11716716

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-amino-3,3-difluorohexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-1-amino-3,3-difluorohexan-2-yl]carbamate (CID 130316482) is benzyl N-[(2R)-1-amino-3,3-difluorohexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-amino-3,3-difluorohexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-amino-3,3-difluorohexan-2-yl]carbamate is CCCC(F)(F)[C@@H](CN)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2R)-1-amino-3,3-difluorohexan-2-yl]carbamate?
The InChIKey is KAIIOKLBSURGES-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H20F2N2O2/c1-2-8-14(15,16)12(9-17)18-13(19)20-10-11-6-4-3-5-7-11/h3-7,12H,2,8-10,17H2,1H3,(H,18,19)/t12-/m1/s1.
What are the key properties of benzyl N-[(2R)-1-amino-3,3-difluorohexan-2-yl]carbamate?
benzyl N-[(2R)-1-amino-3,3-difluorohexan-2-yl]carbamate has a molecular weight of 286.32 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-amino-3,3-difluorohexan-2-yl]carbamate is sourced from PubChem (CID 130316482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).