benzyl 2,5-diamino-2-(difluoromethyl)pentanoate

C13H18F2N2O2 — CID 11161597

IUPACbenzyl 2,5-diamino-2-(difluoromethyl)pentanoate
SMILESNCCCC(N)(C(=O)OCc1ccccc1)C(F)F
InChIInChI=1S/C13H18F2N2O2/c14-11(15)13(17,7-4-8-16)12(18)19-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9,16-17H2
InChIKeyMKYKOFIXTQLEBV-UHFFFAOYSA-N
MW272.29 g/mol
LogP1.43
Rot. Bonds7

About benzyl 2,5-diamino-2-(difluoromethyl)pentanoate

benzyl 2,5-diamino-2-(difluoromethyl)pentanoate (PubChem CID 11161597) has the molecular formula C13H18F2N2O2 and a molecular weight of 272.29 g/mol. Its IUPAC name is benzyl 2,5-diamino-2-(difluoromethyl)pentanoate.

Molecular Properties

Compound Namebenzyl 2,5-diamino-2-(difluoromethyl)pentanoate
PubChem CID11161597
Molecular FormulaC13H18F2N2O2
Molecular Weight272.29 g/mol
Exact Mass272.13
IUPAC Namebenzyl 2,5-diamino-2-(difluoromethyl)pentanoate
SMILESNCCCC(N)(C(=O)OCc1ccccc1)C(F)F
InChIInChI=1S/C13H18F2N2O2/c14-11(15)13(17,7-4-8-16)12(18)19-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9,16-17H2
InChIKeyMKYKOFIXTQLEBV-UHFFFAOYSA-N
XLogP1.43
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

dibenzyl (2R)-2-amino-2-(difluoromethyl)butanedioate
CID 156775041
benzyl 3-fluoro-2,2-dimethylbutanoate
CID 135382582
(2R,6S)-2,6,7-triamino-7-oxo-2-phenylmethoxycarbonylheptanoic acid
CID 54023828
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
benzyl 2-(18F)fluoro-3-hydroxypropanoate
CID 153425046
benzyl 2,3-diamino-2-phenylpropanoate
CID 57017654
methyl (2S)-2-amino-2-benzyl-3,3-difluoropropanoate;hydrochloride
CID 66973368
acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802
benzyl 4-aminobutanoate;hydrochloride
CID 18707498
(2S)-6-amino-2-(ethylamino)-2-phenylmethoxycarbonylhexanoic acid
CID 118495742
benzyl 2-amino-2-methylpentanoate
CID 61276990
tribenzyl 2-aminopropane-1,2,3-tricarboxylate
CID 44511346

Frequently Asked Questions

What is the IUPAC name of benzyl 2,5-diamino-2-(difluoromethyl)pentanoate?
The IUPAC name of benzyl 2,5-diamino-2-(difluoromethyl)pentanoate (CID 11161597) is benzyl 2,5-diamino-2-(difluoromethyl)pentanoate.
What is the SMILES notation for benzyl 2,5-diamino-2-(difluoromethyl)pentanoate?
The canonical SMILES for benzyl 2,5-diamino-2-(difluoromethyl)pentanoate is NCCCC(N)(C(=O)OCc1ccccc1)C(F)F.
What is the InChIKey of benzyl 2,5-diamino-2-(difluoromethyl)pentanoate?
The InChIKey is MKYKOFIXTQLEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O2/c14-11(15)13(17,7-4-8-16)12(18)19-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9,16-17H2.
What are the key properties of benzyl 2,5-diamino-2-(difluoromethyl)pentanoate?
benzyl 2,5-diamino-2-(difluoromethyl)pentanoate has a molecular weight of 272.29 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,5-diamino-2-(difluoromethyl)pentanoate is sourced from PubChem (CID 11161597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).