trans-methyl (1R,2R)-2-[[(3S)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclohexane-1-carboxylate

C17H27F3N2O5 — CID 102433769

IUPACtrans-methyl (1R,2R)-2-[[(3S)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCCC[C@H]1NC(=O)C[C@H](NC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C17H27F3N2O5/c1-16(2,3)27-15(25)22-12(17(18,19)20)9-13(23)21-11-8-6-5-7-10(11)14(24)26-4/h10-12H,5-9H2,1-4H3,(H,21,23)(H,22,25)/t10-,11-,12+/m1/s1
InChIKeyMLHDONNVPHCLEH-UTUOFQBUSA-N
MW396.41 g/mol
LogP2.68
Rot. Bonds5

About trans-methyl (1R,2R)-2-[[(3S)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclohexane-1-carboxylate

trans-methyl (1R,2R)-2-[[(3S)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclohexane-1-carboxylate (PubChem CID 102433769) has the molecular formula C17H27F3N2O5 and a molecular weight of 396.41 g/mol. Its IUPAC name is trans-methyl (1R,2R)-2-[[(3S)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2R)-2-[[(3S)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclohexane-1-carboxylate
PubChem CID102433769
Molecular FormulaC17H27F3N2O5
Molecular Weight396.41 g/mol
Exact Mass396.19
IUPAC Nametrans-methyl (1R,2R)-2-[[(3S)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCCC[C@H]1NC(=O)C[C@H](NC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C17H27F3N2O5/c1-16(2,3)27-15(25)22-12(17(18,19)20)9-13(23)21-11-8-6-5-7-10(11)14(24)26-4/h10-12H,5-9H2,1-4H3,(H,21,23)(H,22,25)/t10-,11-,12+/m1/s1
InChIKeyMLHDONNVPHCLEH-UTUOFQBUSA-N
XLogP2.68
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze trans-methyl (1R,2R)-2-[[(3S)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclohexane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 20614154
trans-(1S,2S)-2-[[(3S)-3-[[(1S,2S)-2-[[(1S,2S)-2-[[(3R)-4,4,4-trifluoro-3-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]butanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]butanoyl]amino]cyclohexane-1-carboxylic acid
CID 102368557
trans-methyl (1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 11287994
methyl (2S)-3-methyl-2-[[(3S)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate
CID 102433771
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 67452283
cis-ethyl (1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 53393786
cis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid
CID 17039480
tert-butyl N-[(1R,2S)-2-(propan-2-ylcarbamoyl)cycloheptyl]carbamate
CID 95975128
tert-butyl N-[2-(2-bromoacetyl)cyclohexyl]carbamate
CID 104701400
tert-butyl N-[2-(2-chloroacetyl)cyclopentyl]carbamate
CID 104701394
tert-butyl N-[2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]carbamate
CID 87320947
cis-methyl (1S,2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 57132586

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2R)-2-[[(3S)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2R)-2-[[(3S)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclohexane-1-carboxylate (CID 102433769) is trans-methyl (1R,2R)-2-[[(3S)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2R)-2-[[(3S)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2R)-2-[[(3S)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclohexane-1-carboxylate is COC(=O)[C@@H]1CCCC[C@H]1NC(=O)C[C@H](NC(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of trans-methyl (1R,2R)-2-[[(3S)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclohexane-1-carboxylate?
The InChIKey is MLHDONNVPHCLEH-UTUOFQBUSA-N. The full InChI is InChI=1S/C17H27F3N2O5/c1-16(2,3)27-15(25)22-12(17(18,19)20)9-13(23)21-11-8-6-5-7-10(11)14(24)26-4/h10-12H,5-9H2,1-4H3,(H,21,23)(H,22,25)/t10-,11-,12+/m1/s1.
What are the key properties of trans-methyl (1R,2R)-2-[[(3S)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclohexane-1-carboxylate?
trans-methyl (1R,2R)-2-[[(3S)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclohexane-1-carboxylate has a molecular weight of 396.41 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2R)-2-[[(3S)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 102433769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).