ethyl 4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C13H24FNO4 — CID 170900777

IUPACethyl 4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCCOC(=O)C(CC(C)(C)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H24FNO4/c1-7-18-10(16)9(8-13(5,6)14)15-11(17)19-12(2,3)4/h9H,7-8H2,1-6H3,(H,15,17)
InChIKeyYYHREDSWKINTMG-UHFFFAOYSA-N
MW277.34 g/mol
LogP2.58
Rot. Bonds5

About ethyl 4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

ethyl 4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 170900777) has the molecular formula C13H24FNO4 and a molecular weight of 277.34 g/mol. Its IUPAC name is ethyl 4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Nameethyl 4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID170900777
Molecular FormulaC13H24FNO4
Molecular Weight277.34 g/mol
Exact Mass277.17
IUPAC Nameethyl 4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCCOC(=O)C(CC(C)(C)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H24FNO4/c1-7-18-10(16)9(8-13(5,6)14)15-11(17)19-12(2,3)4/h9H,7-8H2,1-6H3,(H,15,17)
InChIKeyYYHREDSWKINTMG-UHFFFAOYSA-N
XLogP2.58
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S)-4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 155904954
ethyl (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 163278641
tert-butyl N-[(3S)-1,1-dibromo-5-fluoro-5-methyl-2-oxohexan-3-yl]carbamate
CID 130185110
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate
CID 89022620
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 11831564
1-O-ethyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 171364156
ethyl 5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 170262393
ethyl (2S)-4-[(3S)-4-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 27282191
ethyl (2R)-6-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 11221424
ethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 140795894
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 76818520
4-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutane-1-sulfonic acid
CID 23615126

Frequently Asked Questions

What is the IUPAC name of ethyl 4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of ethyl 4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 170900777) is ethyl 4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for ethyl 4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for ethyl 4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CCOC(=O)C(CC(C)(C)F)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is YYHREDSWKINTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24FNO4/c1-7-18-10(16)9(8-13(5,6)14)15-11(17)19-12(2,3)4/h9H,7-8H2,1-6H3,(H,15,17).
What are the key properties of ethyl 4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
ethyl 4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 277.34 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 170900777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).