[(1R,5S,6S)-3-amino-5-(5-amino-2,3-difluorophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methylcarbamic acid

C14H16F2N4O2S — CID 118871902

IUPAC[(1R,5S,6S)-3-amino-5-(5-amino-2,3-difluorophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methylcarbamic acid
SMILESC[C@]1(c2cc(N)cc(F)c2F)N=C(N)S[C@]2(CNC(=O)O)C[C@H]21
InChIInChI=1S/C14H16F2N4O2S/c1-13(7-2-6(17)3-8(15)10(7)16)9-4-14(9,5-19-12(21)22)23-11(18)20-13/h2-3,9,19H,4-5,17H2,1H3,(H2,18,20)(H,21,22)/t9-,13+,14-/m0/s1
InChIKeyWBRVLLBGHVOQAG-FZZIBODNSA-N
MW342.37 g/mol
LogP1.85
Rot. Bonds3

About [(1R,5S,6S)-3-amino-5-(5-amino-2,3-difluorophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methylcarbamic acid

[(1R,5S,6S)-3-amino-5-(5-amino-2,3-difluorophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methylcarbamic acid (PubChem CID 118871902) has the molecular formula C14H16F2N4O2S and a molecular weight of 342.37 g/mol. Its IUPAC name is [(1R,5S,6S)-3-amino-5-(5-amino-2,3-difluorophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methylcarbamic acid.

Molecular Properties

Compound Name[(1R,5S,6S)-3-amino-5-(5-amino-2,3-difluorophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methylcarbamic acid
PubChem CID118871902
Molecular FormulaC14H16F2N4O2S
Molecular Weight342.37 g/mol
Exact Mass342.10
IUPAC Name[(1R,5S,6S)-3-amino-5-(5-amino-2,3-difluorophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methylcarbamic acid
SMILESC[C@]1(c2cc(N)cc(F)c2F)N=C(N)S[C@]2(CNC(=O)O)C[C@H]21
InChIInChI=1S/C14H16F2N4O2S/c1-13(7-2-6(17)3-8(15)10(7)16)9-4-14(9,5-19-12(21)22)23-11(18)20-13/h2-3,9,19H,4-5,17H2,1H3,(H2,18,20)(H,21,22)/t9-,13+,14-/m0/s1
InChIKeyWBRVLLBGHVOQAG-FZZIBODNSA-N
XLogP1.85
TPSA113.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S,6S)-3-amino-5-(5-amino-2,3-difluorophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methylcarbamic acid?
The IUPAC name of [(1R,5S,6S)-3-amino-5-(5-amino-2,3-difluorophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methylcarbamic acid (CID 118871902) is [(1R,5S,6S)-3-amino-5-(5-amino-2,3-difluorophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methylcarbamic acid.
What is the SMILES notation for [(1R,5S,6S)-3-amino-5-(5-amino-2,3-difluorophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methylcarbamic acid?
The canonical SMILES for [(1R,5S,6S)-3-amino-5-(5-amino-2,3-difluorophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methylcarbamic acid is C[C@]1(c2cc(N)cc(F)c2F)N=C(N)S[C@]2(CNC(=O)O)C[C@H]21.
What is the InChIKey of [(1R,5S,6S)-3-amino-5-(5-amino-2,3-difluorophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methylcarbamic acid?
The InChIKey is WBRVLLBGHVOQAG-FZZIBODNSA-N. The full InChI is InChI=1S/C14H16F2N4O2S/c1-13(7-2-6(17)3-8(15)10(7)16)9-4-14(9,5-19-12(21)22)23-11(18)20-13/h2-3,9,19H,4-5,17H2,1H3,(H2,18,20)(H,21,22)/t9-,13+,14-/m0/s1.
What are the key properties of [(1R,5S,6S)-3-amino-5-(5-amino-2,3-difluorophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methylcarbamic acid?
[(1R,5S,6S)-3-amino-5-(5-amino-2,3-difluorophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methylcarbamic acid has a molecular weight of 342.37 g/mol, XLogP of 1.85, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S,6S)-3-amino-5-(5-amino-2,3-difluorophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methylcarbamic acid is sourced from PubChem (CID 118871902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).