1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethoxy)cyclohexane-1-carboxylic acid

C13H20F3NO5 — CID 135396702

IUPAC1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethoxy)cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(C(=O)O)CCC(OC(F)(F)F)CC1
InChIInChI=1S/C13H20F3NO5/c1-11(2,3)22-10(20)17-12(9(18)19)6-4-8(5-7-12)21-13(14,15)16/h8H,4-7H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyFZYNSLSBIRFHMJ-UHFFFAOYSA-N
MW327.30 g/mol
LogP2.81
Rot. Bonds3

About 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethoxy)cyclohexane-1-carboxylic acid

1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethoxy)cyclohexane-1-carboxylic acid (PubChem CID 135396702) has the molecular formula C13H20F3NO5 and a molecular weight of 327.30 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethoxy)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethoxy)cyclohexane-1-carboxylic acid
PubChem CID135396702
Molecular FormulaC13H20F3NO5
Molecular Weight327.30 g/mol
Exact Mass327.13
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethoxy)cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(C(=O)O)CCC(OC(F)(F)F)CC1
InChIInChI=1S/C13H20F3NO5/c1-11(2,3)22-10(20)17-12(9(18)19)6-4-8(5-7-12)21-13(14,15)16/h8H,4-7H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyFZYNSLSBIRFHMJ-UHFFFAOYSA-N
XLogP2.81
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-Amino-4-hydroxycylclohexane-1-carboxylic acid, N-BOC protected
CID 2734594
1-(Tert-butoxycarbonylamino)-4,4-difluorocyclohexanecarboxylic acid
CID 53415775
1-(Tert-butoxycarbonylamino)-3,3-difluoro-cyclohexanecarboxylic acid
CID 170896751
4-Methoxy-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid
CID 104458714
4-Hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
CID 121604422
(1s,4s)-4-Methoxy-1-(2,2,2-trifluoroacetamido)cyclohexane-1-carboxylic acid
CID 165763911
4-Hydroxy-1-(2,2,2-trifluoroacetamido)cyclohexane-1-carboxylic acid
CID 167728372
8-[(2-Methylpropan-2-yl)oxycarbonylamino]-1-oxaspiro[4.5]decane-8-carboxylic acid
CID 177799722
Methyl 1-acetamido-4-hydroxycyclohexane-1-carboxylate
CID 10584776
Methyl 1-((tert-butoxycarbonyl)amino)-4-hydroxycyclohexane-1-carboxylate
CID 16006045
Methyl 4-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 21303800
8-(Boc-amino)-1,4-dioxaspiro[4.5]decane-8-carboxylic Acid
CID 22309197

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethoxy)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethoxy)cyclohexane-1-carboxylic acid (CID 135396702) is 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethoxy)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethoxy)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethoxy)cyclohexane-1-carboxylic acid is CC(C)(C)OC(=O)NC1(C(=O)O)CCC(OC(F)(F)F)CC1.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethoxy)cyclohexane-1-carboxylic acid?
The InChIKey is FZYNSLSBIRFHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO5/c1-11(2,3)22-10(20)17-12(9(18)19)6-4-8(5-7-12)21-13(14,15)16/h8H,4-7H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethoxy)cyclohexane-1-carboxylic acid?
1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethoxy)cyclohexane-1-carboxylic acid has a molecular weight of 327.30 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethoxy)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 135396702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).