3-[1-(1-fluoroethenyl)cyclobutyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C14H22FNO4 — CID 163651503

IUPAC3-[1-(1-fluoroethenyl)cyclobutyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESC=C(F)C1(CC(NC(=O)OC(C)(C)C)C(=O)O)CCC1
InChIInChI=1S/C14H22FNO4/c1-9(15)14(6-5-7-14)8-10(11(17)18)16-12(19)20-13(2,3)4/h10H,1,5-8H2,2-4H3,(H,16,19)(H,17,18)
InChIKeyIMQHQMKMENWYOK-UHFFFAOYSA-N
MW287.33 g/mol
LogP3.01
Rot. Bonds5

About 3-[1-(1-fluoroethenyl)cyclobutyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[1-(1-fluoroethenyl)cyclobutyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 163651503) has the molecular formula C14H22FNO4 and a molecular weight of 287.33 g/mol. Its IUPAC name is 3-[1-(1-fluoroethenyl)cyclobutyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[1-(1-fluoroethenyl)cyclobutyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID163651503
Molecular FormulaC14H22FNO4
Molecular Weight287.33 g/mol
Exact Mass287.15
IUPAC Name3-[1-(1-fluoroethenyl)cyclobutyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESC=C(F)C1(CC(NC(=O)OC(C)(C)C)C(=O)O)CCC1
InChIInChI=1S/C14H22FNO4/c1-9(15)14(6-5-7-14)8-10(11(17)18)16-12(19)20-13(2,3)4/h10H,1,5-8H2,2-4H3,(H,16,19)(H,17,18)
InChIKeyIMQHQMKMENWYOK-UHFFFAOYSA-N
XLogP3.01
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(1-fluoroethenyl)cyclopentyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 88980683
(2S)-2-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(1-fluorocyclopropyl)propanoic acid
CID 175899168
(2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170168089
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 4712492
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
(2S)-4-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 125449258
(2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 54117720
(2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
CID 122173600
5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 90035082
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7020984
(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 7021114
methyl 4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 59676163

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-fluoroethenyl)cyclobutyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-[1-(1-fluoroethenyl)cyclobutyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 163651503) is 3-[1-(1-fluoroethenyl)cyclobutyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[1-(1-fluoroethenyl)cyclobutyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[1-(1-fluoroethenyl)cyclobutyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is C=C(F)C1(CC(NC(=O)OC(C)(C)C)C(=O)O)CCC1.
What is the InChIKey of 3-[1-(1-fluoroethenyl)cyclobutyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is IMQHQMKMENWYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNO4/c1-9(15)14(6-5-7-14)8-10(11(17)18)16-12(19)20-13(2,3)4/h10H,1,5-8H2,2-4H3,(H,16,19)(H,17,18).
What are the key properties of 3-[1-(1-fluoroethenyl)cyclobutyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-[1-(1-fluoroethenyl)cyclobutyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 287.33 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-fluoroethenyl)cyclobutyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 163651503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).