methyl (2R)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C10H17F2NO4 — CID 141131677

IUPACmethyl (2R)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)[C@@H](CC(F)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C10H17F2NO4/c1-10(2,3)17-9(15)13-6(5-7(11)12)8(14)16-4/h6-7H,5H2,1-4H3,(H,13,15)/t6-/m1/s1
InChIKeySRJNSQAUCPDXSN-ZCFIWIBFSA-N
MW253.24 g/mol
LogP1.71
Rot. Bonds4

About methyl (2R)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

methyl (2R)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 141131677) has the molecular formula C10H17F2NO4 and a molecular weight of 253.24 g/mol. Its IUPAC name is methyl (2R)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl (2R)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID141131677
Molecular FormulaC10H17F2NO4
Molecular Weight253.24 g/mol
Exact Mass253.11
IUPAC Namemethyl (2R)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)[C@@H](CC(F)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C10H17F2NO4/c1-10(2,3)17-9(15)13-6(5-7(11)12)8(14)16-4/h6-7H,5H2,1-4H3,(H,13,15)/t6-/m1/s1
InChIKeySRJNSQAUCPDXSN-ZCFIWIBFSA-N
XLogP1.71
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(((Tert-butoxy)carbonyl)amino)butanoic acid
CID 333522
(S)-2-((tert)-Butoxycarbonyl)amino)butanoic acid
CID 2755934
(2R)-2-(((tert-butoxy)carbonyl)amino)-4,4,4-trifluorobutanoic acid
CID 11043389
2-(((Tert-butoxy)carbonyl)amino)-4,4,4-trifluorobutanoic acid
CID 12098057
(R)-2-((tert-Butoxycarbonyl)amino)-5,5,5-trifluoropentanoic acid
CID 91756956
(2S)-2-{[(tert-butoxy)carbonyl]amino}-4,4,4-trifluorobutanoic acid
CID 11230624
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755936
Boc-D,L-4,4,4-trifluorovaline
CID 11231050
Methyl 2-(((tert-butoxy)carbonyl)amino)-3,3,3-trifluoropropanoate
CID 14377419
ethyl (2R)-2-(((tert-butoxy)carbonyl)amino)butanoate
CID 14420089
2-{[(Tert-butoxy)carbonyl]amino}-4,4-difluoropentanoic acid
CID 19364752
2-(((Tert-butoxy)carbonyl)amino)-4,4-difluorobutanoic acid
CID 21063857

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of methyl (2R)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 141131677) is methyl (2R)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for methyl (2R)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for methyl (2R)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COC(=O)[C@@H](CC(F)F)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is SRJNSQAUCPDXSN-ZCFIWIBFSA-N. The full InChI is InChI=1S/C10H17F2NO4/c1-10(2,3)17-9(15)13-6(5-7(11)12)8(14)16-4/h6-7H,5H2,1-4H3,(H,13,15)/t6-/m1/s1.
What are the key properties of methyl (2R)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
methyl (2R)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 253.24 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 141131677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).