[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,2,2-trifluoroacetate

C10H14F3NO4 — CID 174663635

IUPAC[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,2,2-trifluoroacetate
SMILESCC(C)(C)OC(=O)N(OC(=O)C(F)(F)F)C1CC1
InChIInChI=1S/C10H14F3NO4/c1-9(2,3)17-8(16)14(6-4-5-6)18-7(15)10(11,12)13/h6H,4-5H2,1-3H3
InChIKeySLIPXQCWXXXITB-UHFFFAOYSA-N
MW269.22 g/mol
LogP2.41
Rot. Bonds1

About [cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,2,2-trifluoroacetate

[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,2,2-trifluoroacetate (PubChem CID 174663635) has the molecular formula C10H14F3NO4 and a molecular weight of 269.22 g/mol. Its IUPAC name is [cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,2,2-trifluoroacetate
PubChem CID174663635
Molecular FormulaC10H14F3NO4
Molecular Weight269.22 g/mol
Exact Mass269.09
IUPAC Name[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,2,2-trifluoroacetate
SMILESCC(C)(C)OC(=O)N(OC(=O)C(F)(F)F)C1CC1
InChIInChI=1S/C10H14F3NO4/c1-9(2,3)17-8(16)14(6-4-5-6)18-7(15)10(11,12)13/h6H,4-5H2,1-3H3
InChIKeySLIPXQCWXXXITB-UHFFFAOYSA-N
XLogP2.41
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.22
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-cyclopropyl-N-(2,2,2-trifluoroethyl)carbamate
CID 63789055
tert-butyl N,N-di(cyclobutyl)carbamate
CID 162343429
methyl 2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 67008317
tert-butyl N-butyl-N-cyclopropylcarbamate
CID 63788161
[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 4-nitrobenzoate
CID 175035058
tert-butyl N-cyclopropyl-N-(3-oxohex-5-ynyl)carbamate
CID 165471654
tert-butyl N-cyclobutyl-N-(3-hydroxypropyl)carbamate
CID 22397314
tert-butyl N-nitroso-N-[1-(trifluoromethyl)cyclopropyl]carbamate
CID 162747848
tert-butyl N-(4-carbamoylcyclohexyl)-N-methylcarbamate
CID 91554229
tert-butyl N-methyl-N-[4-(methylamino)cyclohexyl]carbamate;hydrochloride
CID 18397394
tert-butyl N-[(3S)-3-aminocyclopentyl]-N-methylcarbamate
CID 146670008
tert-butyl N-cyclopropyl-N-[2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]carbamate
CID 69406259

Frequently Asked Questions

What is the IUPAC name of [cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,2,2-trifluoroacetate?
The IUPAC name of [cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,2,2-trifluoroacetate (CID 174663635) is [cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,2,2-trifluoroacetate?
The canonical SMILES for [cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,2,2-trifluoroacetate is CC(C)(C)OC(=O)N(OC(=O)C(F)(F)F)C1CC1.
What is the InChIKey of [cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,2,2-trifluoroacetate?
The InChIKey is SLIPXQCWXXXITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO4/c1-9(2,3)17-8(16)14(6-4-5-6)18-7(15)10(11,12)13/h6H,4-5H2,1-3H3.
What are the key properties of [cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,2,2-trifluoroacetate?
[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,2,2-trifluoroacetate has a molecular weight of 269.22 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 174663635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).