methyl (1S,2R,3S)-4,4-difluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate

C12H19F2NO5 — CID 170566557

IUPACmethyl (1S,2R,3S)-4,4-difluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1CC(F)(F)[C@@H](NC(=O)OC(C)(C)C)[C@@H]1O
InChIInChI=1S/C12H19F2NO5/c1-11(2,3)20-10(18)15-8-7(16)6(9(17)19-4)5-12(8,13)14/h6-8,16H,5H2,1-4H3,(H,15,18)/t6-,7+,8-/m0/s1
InChIKeyIMIIGFDVSYZPBY-RNJXMRFFSA-N
MW295.28 g/mol
LogP1.07
Rot. Bonds2

About methyl (1S,2R,3S)-4,4-difluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate

methyl (1S,2R,3S)-4,4-difluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate (PubChem CID 170566557) has the molecular formula C12H19F2NO5 and a molecular weight of 295.28 g/mol. Its IUPAC name is methyl (1S,2R,3S)-4,4-difluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3S)-4,4-difluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
PubChem CID170566557
Molecular FormulaC12H19F2NO5
Molecular Weight295.28 g/mol
Exact Mass295.12
IUPAC Namemethyl (1S,2R,3S)-4,4-difluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1CC(F)(F)[C@@H](NC(=O)OC(C)(C)C)[C@@H]1O
InChIInChI=1S/C12H19F2NO5/c1-11(2,3)20-10(18)15-8-7(16)6(9(17)19-4)5-12(8,13)14/h6-8,16H,5H2,1-4H3,(H,15,18)/t6-,7+,8-/m0/s1
InChIKeyIMIIGFDVSYZPBY-RNJXMRFFSA-N
XLogP1.07
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (1S,2R,3S)-4,4-difluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[(1S)-2,2-difluorocyclopropyl]carbamate
CID 52908307
trans-methyl (1S,4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 140874834
methyl (2S)-4,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate
CID 175551974
methyl (8R)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxaspiro[4.4]nonane-7-carboxylate
CID 177292658
cis-ethyl (1S,2R)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 56590455
tert-butyl N-[(1R)-3,3-difluorocyclopentyl]carbamate
CID 58484972
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 20614154
trans-methyl (1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 11287994
cis-trimethyl (1S,2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1,2,4-tricarboxylate
CID 10618437
methyl (1R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate
CID 11345843
tert-butyl N-(6-amino-2,2-difluorocyclohexyl)carbamate
CID 76672221
tert-butyl N-[(2S)-spiro[2.4]heptan-2-yl]carbamate
CID 98042480

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,3S)-4,4-difluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate?
The IUPAC name of methyl (1S,2R,3S)-4,4-difluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate (CID 170566557) is methyl (1S,2R,3S)-4,4-difluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1S,2R,3S)-4,4-difluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate?
The canonical SMILES for methyl (1S,2R,3S)-4,4-difluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate is COC(=O)[C@H]1CC(F)(F)[C@@H](NC(=O)OC(C)(C)C)[C@@H]1O.
What is the InChIKey of methyl (1S,2R,3S)-4,4-difluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate?
The InChIKey is IMIIGFDVSYZPBY-RNJXMRFFSA-N. The full InChI is InChI=1S/C12H19F2NO5/c1-11(2,3)20-10(18)15-8-7(16)6(9(17)19-4)5-12(8,13)14/h6-8,16H,5H2,1-4H3,(H,15,18)/t6-,7+,8-/m0/s1.
What are the key properties of methyl (1S,2R,3S)-4,4-difluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate?
methyl (1S,2R,3S)-4,4-difluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate has a molecular weight of 295.28 g/mol, XLogP of 1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,3S)-4,4-difluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate is sourced from PubChem (CID 170566557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).