tert-butyl N-[1-(methylamino)-1-oxo-5-[4-(trifluoromethyl)cyclohexyl]pentan-2-yl]carbamate

C18H31F3N2O3 — CID 175536652

IUPACtert-butyl N-[1-(methylamino)-1-oxo-5-[4-(trifluoromethyl)cyclohexyl]pentan-2-yl]carbamate
SMILESCNC(=O)C(CCCC1CCC(C(F)(F)F)CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H31F3N2O3/c1-17(2,3)26-16(25)23-14(15(24)22-4)7-5-6-12-8-10-13(11-9-12)18(19,20)21/h12-14H,5-11H2,1-4H3,(H,22,24)(H,23,25)
InChIKeyQNQSSKPXGGZTHI-UHFFFAOYSA-N
MW380.45 g/mol
LogP4.16
Rot. Bonds6

About tert-butyl N-[1-(methylamino)-1-oxo-5-[4-(trifluoromethyl)cyclohexyl]pentan-2-yl]carbamate

tert-butyl N-[1-(methylamino)-1-oxo-5-[4-(trifluoromethyl)cyclohexyl]pentan-2-yl]carbamate (PubChem CID 175536652) has the molecular formula C18H31F3N2O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is tert-butyl N-[1-(methylamino)-1-oxo-5-[4-(trifluoromethyl)cyclohexyl]pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(methylamino)-1-oxo-5-[4-(trifluoromethyl)cyclohexyl]pentan-2-yl]carbamate
PubChem CID175536652
Molecular FormulaC18H31F3N2O3
Molecular Weight380.45 g/mol
Exact Mass380.23
IUPAC Nametert-butyl N-[1-(methylamino)-1-oxo-5-[4-(trifluoromethyl)cyclohexyl]pentan-2-yl]carbamate
SMILESCNC(=O)C(CCCC1CCC(C(F)(F)F)CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H31F3N2O3/c1-17(2,3)26-16(25)23-14(15(24)22-4)7-5-6-12-8-10-13(11-9-12)18(19,20)21/h12-14H,5-11H2,1-4H3,(H,22,24)(H,23,25)
InChIKeyQNQSSKPXGGZTHI-UHFFFAOYSA-N
XLogP4.16
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(2S)-5-cyclopentyl-1-(methylamino)-1-oxopentan-2-yl]carbamate
CID 166553850
tert-butyl N-[5-(4-hydroxycyclohexyl)-1-(methylamino)-1-oxopentan-2-yl]carbamate
CID 175536770
(2S)-5-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 171702983
tert-butyl N-[(2S)-1,6-bis(methylamino)-1-oxohexan-2-yl]carbamate
CID 11097723
tert-butyl N-[(2R)-5-(chloroamino)-1-(methylamino)-1-oxopentan-2-yl]carbamate
CID 59806972
tert-butyl N-[4-hydroxy-1-(methylamino)-1-oxobutan-2-yl]carbamate
CID 144676019
tert-butyl (2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101268797
tert-butyl N-[1-[6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 123364045
(2S)-5-methyl-6-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid
CID 157241573
tert-butyl N-[1-(4-cyanoanilino)-4-cyclopropyl-1-oxobutan-2-yl]carbamate
CID 170156000
tert-butyl N-[1-cyclopropyl-2-(methylamino)-2-oxoethyl]carbamate
CID 130156540
tert-butyl N-[2-[[4-(trifluoromethyl)cyclohexyl]amino]cyclopropyl]carbamate
CID 107238283

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(methylamino)-1-oxo-5-[4-(trifluoromethyl)cyclohexyl]pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(methylamino)-1-oxo-5-[4-(trifluoromethyl)cyclohexyl]pentan-2-yl]carbamate (CID 175536652) is tert-butyl N-[1-(methylamino)-1-oxo-5-[4-(trifluoromethyl)cyclohexyl]pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(methylamino)-1-oxo-5-[4-(trifluoromethyl)cyclohexyl]pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(methylamino)-1-oxo-5-[4-(trifluoromethyl)cyclohexyl]pentan-2-yl]carbamate is CNC(=O)C(CCCC1CCC(C(F)(F)F)CC1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(methylamino)-1-oxo-5-[4-(trifluoromethyl)cyclohexyl]pentan-2-yl]carbamate?
The InChIKey is QNQSSKPXGGZTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31F3N2O3/c1-17(2,3)26-16(25)23-14(15(24)22-4)7-5-6-12-8-10-13(11-9-12)18(19,20)21/h12-14H,5-11H2,1-4H3,(H,22,24)(H,23,25).
What are the key properties of tert-butyl N-[1-(methylamino)-1-oxo-5-[4-(trifluoromethyl)cyclohexyl]pentan-2-yl]carbamate?
tert-butyl N-[1-(methylamino)-1-oxo-5-[4-(trifluoromethyl)cyclohexyl]pentan-2-yl]carbamate has a molecular weight of 380.45 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(methylamino)-1-oxo-5-[4-(trifluoromethyl)cyclohexyl]pentan-2-yl]carbamate is sourced from PubChem (CID 175536652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).