1-[fluoro-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylcyclopropane-1-carboxylic acid

C11H18FNO4 — CID 87842086

IUPAC1-[fluoro-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N(F)C1(C(=O)O)CC1(C)C
InChIInChI=1S/C11H18FNO4/c1-9(2,3)17-8(16)13(12)11(7(14)15)6-10(11,4)5/h6H2,1-5H3,(H,14,15)
InChIKeyNCYADWBOODLAMW-UHFFFAOYSA-N
MW247.27 g/mol
LogP2.36
Rot. Bonds2

About 1-[fluoro-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylcyclopropane-1-carboxylic acid

1-[fluoro-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 87842086) has the molecular formula C11H18FNO4 and a molecular weight of 247.27 g/mol. Its IUPAC name is 1-[fluoro-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[fluoro-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID87842086
Molecular FormulaC11H18FNO4
Molecular Weight247.27 g/mol
Exact Mass247.12
IUPAC Name1-[fluoro-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N(F)C1(C(=O)O)CC1(C)C
InChIInChI=1S/C11H18FNO4/c1-9(2,3)17-8(16)13(12)11(7(14)15)6-10(11,4)5/h6H2,1-5H3,(H,14,15)
InChIKeyNCYADWBOODLAMW-UHFFFAOYSA-N
XLogP2.36
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

1-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylcyclopentane-1-carboxylic acid
CID 79857394
cis-(1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethyl-2-formylcyclopropane-1-carboxylic acid
CID 89497327
cis-(1S,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(E)-2-carboxyethenyl]-2-fluorocyclopropane-1-carboxylic acid
CID 50902795
3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 122508081
cis-(1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-fluoro-2-formylcyclopropane-1-carboxylic acid
CID 88978233
tert-butyl N-[1,1-bis[fluoro-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-N-fluorocarbamate
CID 57014425
methyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(bromomethyl)-2-fluorocyclopropane-1-carboxylate
CID 50902884
tert-butyl N-(2-hydroxy-3-methylbut-2-enyl)-N-methylcarbamate
CID 91462214
2-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]acetic acid
CID 121439864
tert-butyl N-acetyl-N-methylcarbamate
CID 11052126
4-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 23149699
tert-butyl 3-(dimethylamino)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]but-2-enoate
CID 142491468

Frequently Asked Questions

What is the IUPAC name of 1-[fluoro-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-[fluoro-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 87842086) is 1-[fluoro-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[fluoro-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[fluoro-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylcyclopropane-1-carboxylic acid is CC(C)(C)OC(=O)N(F)C1(C(=O)O)CC1(C)C.
What is the InChIKey of 1-[fluoro-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is NCYADWBOODLAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18FNO4/c1-9(2,3)17-8(16)13(12)11(7(14)15)6-10(11,4)5/h6H2,1-5H3,(H,14,15).
What are the key properties of 1-[fluoro-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylcyclopropane-1-carboxylic acid?
1-[fluoro-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 247.27 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[fluoro-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 87842086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).