trans-methyl (1S,4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate

C13H21F2NO4 — CID 140874834

IUPACtrans-methyl (1S,4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H](NC(=O)OC(C)(C)C)C(F)(F)C1
InChIInChI=1S/C13H21F2NO4/c1-12(2,3)20-11(18)16-9-6-5-8(10(17)19-4)7-13(9,14)15/h8-9H,5-7H2,1-4H3,(H,16,18)/t8-,9-/m0/s1
InChIKeyFDBZOKVGGVDJCB-IUCAKERBSA-N
MW293.31 g/mol
LogP2.49
Rot. Bonds2

About trans-methyl (1S,4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate

trans-methyl (1S,4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate (PubChem CID 140874834) has the molecular formula C13H21F2NO4 and a molecular weight of 293.31 g/mol. Its IUPAC name is trans-methyl (1S,4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
PubChem CID140874834
Molecular FormulaC13H21F2NO4
Molecular Weight293.31 g/mol
Exact Mass293.14
IUPAC Nametrans-methyl (1S,4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H](NC(=O)OC(C)(C)C)C(F)(F)C1
InChIInChI=1S/C13H21F2NO4/c1-12(2,3)20-11(18)16-9-6-5-8(10(17)19-4)7-13(9,14)15/h8-9H,5-7H2,1-4H3,(H,16,18)/t8-,9-/m0/s1
InChIKeyFDBZOKVGGVDJCB-IUCAKERBSA-N
XLogP2.49
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(1S)-2,2-difluorocyclopropyl]carbamate
CID 52908307
methyl (2S)-4,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate
CID 175551974
tert-butyl N-(2,2-difluorocyclopentyl)carbamate
CID 66792233
tert-butyl N-(2,2-difluorocyclohexyl)carbamate
CID 70317429
tert-butyl N-[(2S)-spiro[2.4]heptan-2-yl]carbamate
CID 98042480
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 23397565
tert-butyl N-spiro[2.5]octan-2-ylcarbamate
CID 86276839
tert-butyl N-[(3S)-4,4-difluoropyrrolidin-3-yl]carbamate
CID 124523315
tert-butyl N-(2,2-dimethylcyclopropyl)carbamate
CID 65142866
methyl (1S,2R,3S)-4,4-difluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 170566557
tert-butyl N-[(1R)-3,3-difluorocyclopentyl]carbamate
CID 58484972
tert-butyl N-[(4R)-3,3-dimethylpiperidin-4-yl]carbamate
CID 92980395

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1S,4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate (CID 140874834) is trans-methyl (1S,4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate is COC(=O)[C@H]1CC[C@H](NC(=O)OC(C)(C)C)C(F)(F)C1.
What is the InChIKey of trans-methyl (1S,4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate?
The InChIKey is FDBZOKVGGVDJCB-IUCAKERBSA-N. The full InChI is InChI=1S/C13H21F2NO4/c1-12(2,3)20-11(18)16-9-6-5-8(10(17)19-4)7-13(9,14)15/h8-9H,5-7H2,1-4H3,(H,16,18)/t8-,9-/m0/s1.
What are the key properties of trans-methyl (1S,4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate?
trans-methyl (1S,4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate has a molecular weight of 293.31 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 140874834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).