ethyl (3S)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate

C14H21F2NO4 — CID 156732111

IUPACethyl (3S)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C[C@H](NC(=O)OC(C)(C)C)C(F)(F)CC1
InChIInChI=1S/C14H21F2NO4/c1-5-20-11(18)9-6-7-14(15,16)10(8-9)17-12(19)21-13(2,3)4/h8,10H,5-7H2,1-4H3,(H,17,19)/t10-/m0/s1
InChIKeyOQNCDEOYYSOBBP-JTQLQIEISA-N
MW305.32 g/mol
LogP2.80
Rot. Bonds3

About ethyl (3S)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate

ethyl (3S)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate (PubChem CID 156732111) has the molecular formula C14H21F2NO4 and a molecular weight of 305.32 g/mol. Its IUPAC name is ethyl (3S)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate
PubChem CID156732111
Molecular FormulaC14H21F2NO4
Molecular Weight305.32 g/mol
Exact Mass305.14
IUPAC Nameethyl (3S)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C[C@H](NC(=O)OC(C)(C)C)C(F)(F)CC1
InChIInChI=1S/C14H21F2NO4/c1-5-20-11(18)9-6-7-14(15,16)10(8-9)17-12(19)21-13(2,3)4/h8,10H,5-7H2,1-4H3,(H,17,19)/t10-/m0/s1
InChIKeyOQNCDEOYYSOBBP-JTQLQIEISA-N
XLogP2.80
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate?
The IUPAC name of ethyl (3S)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate (CID 156732111) is ethyl (3S)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl (3S)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate?
The canonical SMILES for ethyl (3S)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate is CCOC(=O)C1=C[C@H](NC(=O)OC(C)(C)C)C(F)(F)CC1.
What is the InChIKey of ethyl (3S)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate?
The InChIKey is OQNCDEOYYSOBBP-JTQLQIEISA-N. The full InChI is InChI=1S/C14H21F2NO4/c1-5-20-11(18)9-6-7-14(15,16)10(8-9)17-12(19)21-13(2,3)4/h8,10H,5-7H2,1-4H3,(H,17,19)/t10-/m0/s1.
What are the key properties of ethyl (3S)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate?
ethyl (3S)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate has a molecular weight of 305.32 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate is sourced from PubChem (CID 156732111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).