tert-butyl 3-[[4-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]cyclohexyl]amino]propanoate

C18H29F3N2O3 — CID 138712115

IUPACtert-butyl 3-[[4-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]cyclohexyl]amino]propanoate
SMILESCC(C)(C)OC(=O)CCNC1CCC(N(C(=O)C(F)(F)F)C2CC2)CC1
InChIInChI=1S/C18H29F3N2O3/c1-17(2,3)26-15(24)10-11-22-12-4-6-13(7-5-12)23(14-8-9-14)16(25)18(19,20)21/h12-14,22H,4-11H2,1-3H3
InChIKeyJNOKOHATQVZWFO-UHFFFAOYSA-N
MW378.44 g/mol
LogP3.17
Rot. Bonds6

About tert-butyl 3-[[4-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]cyclohexyl]amino]propanoate

tert-butyl 3-[[4-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]cyclohexyl]amino]propanoate (PubChem CID 138712115) has the molecular formula C18H29F3N2O3 and a molecular weight of 378.44 g/mol. Its IUPAC name is tert-butyl 3-[[4-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]cyclohexyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[4-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]cyclohexyl]amino]propanoate
PubChem CID138712115
Molecular FormulaC18H29F3N2O3
Molecular Weight378.44 g/mol
Exact Mass378.21
IUPAC Nametert-butyl 3-[[4-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]cyclohexyl]amino]propanoate
SMILESCC(C)(C)OC(=O)CCNC1CCC(N(C(=O)C(F)(F)F)C2CC2)CC1
InChIInChI=1S/C18H29F3N2O3/c1-17(2,3)26-15(24)10-11-22-12-4-6-13(7-5-12)23(14-8-9-14)16(25)18(19,20)21/h12-14,22H,4-11H2,1-3H3
InChIKeyJNOKOHATQVZWFO-UHFFFAOYSA-N
XLogP3.17
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-[[4-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]cyclohexyl]amino]propanoate with MolForge

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Related Compounds

tert-butyl 3-[(4-methylcyclohexyl)amino]propanoate
CID 103268828
tert-butyl 3-[(4-propylcyclohexyl)amino]propanoate
CID 113243263
tert-butyl 3-[(4,4-dimethylcyclohexyl)amino]propanoate
CID 113243262
tert-butyl 3-[(1-oxothian-4-yl)amino]propanoate
CID 103264896
tert-butyl 3-[[(1S,2S)-2-methylcyclohexyl]amino]propanoate
CID 94133529
tert-butyl 3-[(2-hydroxycyclohexyl)amino]propanoate
CID 103249866
2-[[4-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]acetic acid
CID 66566460
methyl 3-[(4-tert-butylcyclohexyl)amino]propanoate
CID 43139776
tert-butyl 3-[cyclopropyl(methyl)amino]propanoate
CID 115590859
N-cyclopropyl-3-(cyclopropylamino)-N-ethylpropanamide
CID 60841219
N,N-dicyclohexyl-3-(cyclopropylamino)propanamide
CID 60842293
tert-butyl 3-[(2-ethylcyclohexyl)amino]propanoate
CID 103960953

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]cyclohexyl]amino]propanoate?
The IUPAC name of tert-butyl 3-[[4-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]cyclohexyl]amino]propanoate (CID 138712115) is tert-butyl 3-[[4-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]cyclohexyl]amino]propanoate.
What is the SMILES notation for tert-butyl 3-[[4-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]cyclohexyl]amino]propanoate?
The canonical SMILES for tert-butyl 3-[[4-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]cyclohexyl]amino]propanoate is CC(C)(C)OC(=O)CCNC1CCC(N(C(=O)C(F)(F)F)C2CC2)CC1.
What is the InChIKey of tert-butyl 3-[[4-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]cyclohexyl]amino]propanoate?
The InChIKey is JNOKOHATQVZWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F3N2O3/c1-17(2,3)26-15(24)10-11-22-12-4-6-13(7-5-12)23(14-8-9-14)16(25)18(19,20)21/h12-14,22H,4-11H2,1-3H3.
What are the key properties of tert-butyl 3-[[4-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]cyclohexyl]amino]propanoate?
tert-butyl 3-[[4-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]cyclohexyl]amino]propanoate has a molecular weight of 378.44 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]cyclohexyl]amino]propanoate is sourced from PubChem (CID 138712115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).