methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;trifluoromethylcyclohexane

C16H28F3NO4 — CID 156835510

IUPACmethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;trifluoromethylcyclohexane
SMILESCOC(=O)C(C)NC(=O)OC(C)(C)C.FC(F)(F)C1CCCCC1
InChIInChI=1S/C9H17NO4.C7H11F3/c1-6(7(11)13-5)10-8(12)14-9(2,3)4;8-7(9,10)6-4-2-1-3-5-6/h6H,1-5H3,(H,10,12);6H,1-5H2
InChIKeyXJWSLULBFITQCB-UHFFFAOYSA-N
MW355.40 g/mol
LogP4.20
Rot. Bonds2

About methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;trifluoromethylcyclohexane

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;trifluoromethylcyclohexane (PubChem CID 156835510) has the molecular formula C16H28F3NO4 and a molecular weight of 355.40 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;trifluoromethylcyclohexane.

Molecular Properties

Compound Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;trifluoromethylcyclohexane
PubChem CID156835510
Molecular FormulaC16H28F3NO4
Molecular Weight355.40 g/mol
Exact Mass355.20
IUPAC Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;trifluoromethylcyclohexane
SMILESCOC(=O)C(C)NC(=O)OC(C)(C)C.FC(F)(F)C1CCCCC1
InChIInChI=1S/C9H17NO4.C7H11F3/c1-6(7(11)13-5)10-8(12)14-9(2,3)4;8-7(9,10)6-4-2-1-3-5-6/h6H,1-5H3,(H,10,12);6H,1-5H2
InChIKeyXJWSLULBFITQCB-UHFFFAOYSA-N
XLogP4.20
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;trifluoromethylcyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(2R)-1-[(2S,4R)-2-methyl-4-(trifluoromethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 178127720
tert-butyl N-[(E,2S)-5-cyclohexyl-3-oxopent-4-en-2-yl]carbamate
CID 102419401
N-cyclohexylcyclohexanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2828510
tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate
CID 7015295
tert-butyl N-(2-amino-1-cyclohexyl-2-oxoethyl)carbamate
CID 75423323
2-sulfanylpropan-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 141480656
tert-butyl N-[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl]carbamate
CID 24688604
methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602
methyl 5-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 174948057
methyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate
CID 5191446
tert-butyl N-(1-amino-3,3-dicyclohexyl-1-oxopropan-2-yl)carbamate
CID 175433446
tert-butyl N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)carbamate
CID 62666468

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;trifluoromethylcyclohexane?
The IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;trifluoromethylcyclohexane (CID 156835510) is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;trifluoromethylcyclohexane.
What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;trifluoromethylcyclohexane?
The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;trifluoromethylcyclohexane is COC(=O)C(C)NC(=O)OC(C)(C)C.FC(F)(F)C1CCCCC1.
What is the InChIKey of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;trifluoromethylcyclohexane?
The InChIKey is XJWSLULBFITQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4.C7H11F3/c1-6(7(11)13-5)10-8(12)14-9(2,3)4;8-7(9,10)6-4-2-1-3-5-6/h6H,1-5H3,(H,10,12);6H,1-5H2.
What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;trifluoromethylcyclohexane?
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;trifluoromethylcyclohexane has a molecular weight of 355.40 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;trifluoromethylcyclohexane is sourced from PubChem (CID 156835510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).