2-[2-ethoxycarbonyl-3-(2-fluoroethyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

C15H24FNO6 — CID 70168981

IUPAC2-[2-ethoxycarbonyl-3-(2-fluoroethyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCCOC(=O)C1C(CCF)C1C(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C15H24FNO6/c1-5-22-13(20)10-8(6-7-16)9(10)11(12(18)19)17-14(21)23-15(2,3)4/h8-11H,5-7H2,1-4H3,(H,17,21)(H,18,19)
InChIKeyPEZPJAMXQKZOGU-UHFFFAOYSA-N
MW333.36 g/mol
LogP1.75
Rot. Bonds7

About 2-[2-ethoxycarbonyl-3-(2-fluoroethyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

2-[2-ethoxycarbonyl-3-(2-fluoroethyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (PubChem CID 70168981) has the molecular formula C15H24FNO6 and a molecular weight of 333.36 g/mol. Its IUPAC name is 2-[2-ethoxycarbonyl-3-(2-fluoroethyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-[2-ethoxycarbonyl-3-(2-fluoroethyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
PubChem CID70168981
Molecular FormulaC15H24FNO6
Molecular Weight333.36 g/mol
Exact Mass333.16
IUPAC Name2-[2-ethoxycarbonyl-3-(2-fluoroethyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCCOC(=O)C1C(CCF)C1C(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C15H24FNO6/c1-5-22-13(20)10-8(6-7-16)9(10)11(12(18)19)17-14(21)23-15(2,3)4/h8-11H,5-7H2,1-4H3,(H,17,21)(H,18,19)
InChIKeyPEZPJAMXQKZOGU-UHFFFAOYSA-N
XLogP1.75
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(1S,2R,3R)-2-ethoxycarbonyl-3-(hydroxymethyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 18343189
2-[2-ethoxycarbonyl-3-(2-phenylmethoxyethyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 70169726
cis-ethyl (1R,3R)-2-[2-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-3-(hydroxymethyl)cyclopropane-1-carboxylate
CID 57245527
ethyl (1S,2S,3R)-2-(benzylcarbamoyloxymethyl)-3-[(1R)-2-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]cyclopropane-1-carboxylate
CID 58667063
dimethyl 3-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]cyclopropane-1,2-dicarboxylate
CID 70211092
tert-butyl N-(1-amino-1-oxopropan-2-yl)carbamate;ethyl 2-(3-ethoxy-3-oxopropyl)-3-methylcyclopropane-1-carboxylate
CID 142848157
ethyl 4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 59184562
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7020984
(2S)-2-(3,3-difluorocyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 129497624
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-methylpyrrolidin-3-yl)acetic acid
CID 84709491
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170558282
2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxycarbonyl-3-(2-fluoroethyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The IUPAC name of 2-[2-ethoxycarbonyl-3-(2-fluoroethyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (CID 70168981) is 2-[2-ethoxycarbonyl-3-(2-fluoroethyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.
What is the SMILES notation for 2-[2-ethoxycarbonyl-3-(2-fluoroethyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The canonical SMILES for 2-[2-ethoxycarbonyl-3-(2-fluoroethyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is CCOC(=O)C1C(CCF)C1C(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[2-ethoxycarbonyl-3-(2-fluoroethyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The InChIKey is PEZPJAMXQKZOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FNO6/c1-5-22-13(20)10-8(6-7-16)9(10)11(12(18)19)17-14(21)23-15(2,3)4/h8-11H,5-7H2,1-4H3,(H,17,21)(H,18,19).
What are the key properties of 2-[2-ethoxycarbonyl-3-(2-fluoroethyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
2-[2-ethoxycarbonyl-3-(2-fluoroethyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid has a molecular weight of 333.36 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxycarbonyl-3-(2-fluoroethyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 70168981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).