cis-ethyl (1S,2R)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate

C14H23F2NO4 — CID 56590455

IUPACcis-ethyl (1S,2R)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@H]1CCCC(F)(F)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H23F2NO4/c1-5-20-11(18)9-7-6-8-14(15,16)10(9)17-12(19)21-13(2,3)4/h9-10H,5-8H2,1-4H3,(H,17,19)/t9-,10+/m0/s1
InChIKeySXYNBULQDAWDPX-VHSXEESVSA-N
MW307.34 g/mol
LogP2.88
Rot. Bonds3

About cis-ethyl (1S,2R)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate

cis-ethyl (1S,2R)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate (PubChem CID 56590455) has the molecular formula C14H23F2NO4 and a molecular weight of 307.34 g/mol. Its IUPAC name is cis-ethyl (1S,2R)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1S,2R)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
PubChem CID56590455
Molecular FormulaC14H23F2NO4
Molecular Weight307.34 g/mol
Exact Mass307.16
IUPAC Namecis-ethyl (1S,2R)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@H]1CCCC(F)(F)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H23F2NO4/c1-5-20-11(18)9-7-6-8-14(15,16)10(9)17-12(19)21-13(2,3)4/h9-10H,5-8H2,1-4H3,(H,17,19)/t9-,10+/m0/s1
InChIKeySXYNBULQDAWDPX-VHSXEESVSA-N
XLogP2.88
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze cis-ethyl (1S,2R)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-(6-amino-2,2-difluorocyclohexyl)carbamate
CID 76672221
cis-ethyl (1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 53393786
tert-butyl N-(2,2-difluorocyclopentyl)carbamate
CID 66792233
tert-butyl N-(2,2-difluorocyclohexyl)carbamate
CID 70317429
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate
CID 102548857
9H-fluoren-9-ylmethyl N-[(1R,6S)-2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 140613264
ethyl (1S,2R,4R,5S)-4,5-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 102420535
ethyl (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate
CID 102420537
ethyl (1S,2R,3S,4R)-3,4-diacetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 135018673
ethyl (1S,2S,5S)-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate
CID 56590360
methyl (1S,2R,3S)-4,4-difluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 170566557
ethyl 4-amino-2-ethylcyclopentane-1-carboxylate;ethyl 2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 161055882

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1S,2R)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate?
The IUPAC name of cis-ethyl (1S,2R)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate (CID 56590455) is cis-ethyl (1S,2R)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1S,2R)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate?
The canonical SMILES for cis-ethyl (1S,2R)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate is CCOC(=O)[C@H]1CCCC(F)(F)[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of cis-ethyl (1S,2R)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate?
The InChIKey is SXYNBULQDAWDPX-VHSXEESVSA-N. The full InChI is InChI=1S/C14H23F2NO4/c1-5-20-11(18)9-7-6-8-14(15,16)10(9)17-12(19)21-13(2,3)4/h9-10H,5-8H2,1-4H3,(H,17,19)/t9-,10+/m0/s1.
What are the key properties of cis-ethyl (1S,2R)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate?
cis-ethyl (1S,2R)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate has a molecular weight of 307.34 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1S,2R)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 56590455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).