[(1S,5S,6S)-3-amino-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methyl-tert-butylcarbamic acid

C18H22F2N4O4S — CID 118865794

IUPAC[(1S,5S,6S)-3-amino-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(C[C@]12C[C@H]1[C@@](C)(c1cc([N+](=O)[O-])cc(F)c1F)N=C(N)S2)C(=O)O
InChIInChI=1S/C18H22F2N4O4S/c1-16(2,3)23(15(25)26)8-18-7-12(18)17(4,22-14(21)29-18)10-5-9(24(27)28)6-11(19)13(10)20/h5-6,12H,7-8H2,1-4H3,(H2,21,22)(H,25,26)/t12-,17+,18+/m0/s1
InChIKeyJWQVZMUBUZKFDE-JBBXEZCESA-N
MW428.46 g/mol
LogP3.69
Rot. Bonds4

About [(1S,5S,6S)-3-amino-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methyl-tert-butylcarbamic acid

[(1S,5S,6S)-3-amino-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methyl-tert-butylcarbamic acid (PubChem CID 118865794) has the molecular formula C18H22F2N4O4S and a molecular weight of 428.46 g/mol. Its IUPAC name is [(1S,5S,6S)-3-amino-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methyl-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(1S,5S,6S)-3-amino-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methyl-tert-butylcarbamic acid
PubChem CID118865794
Molecular FormulaC18H22F2N4O4S
Molecular Weight428.46 g/mol
Exact Mass428.13
IUPAC Name[(1S,5S,6S)-3-amino-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(C[C@]12C[C@H]1[C@@](C)(c1cc([N+](=O)[O-])cc(F)c1F)N=C(N)S2)C(=O)O
InChIInChI=1S/C18H22F2N4O4S/c1-16(2,3)23(15(25)26)8-18-7-12(18)17(4,22-14(21)29-18)10-5-9(24(27)28)6-11(19)13(10)20/h5-6,12H,7-8H2,1-4H3,(H2,21,22)(H,25,26)/t12-,17+,18+/m0/s1
InChIKeyJWQVZMUBUZKFDE-JBBXEZCESA-N
XLogP3.69
TPSA122.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(1S,5S,6S)-3-amino-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methyl-tert-butylcarbamic acid with MolForge

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Related Compounds

tert-butyl N-[[(1S,5S,6S)-3-amino-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methyl]carbamate
CID 140701880
[(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
(1S,5S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid
CID 126488031
(1S,5S)-5-(5-amino-2,3-difluorophenyl)-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 126487951
(4S,6R)-4-(2,3-difluoro-5-nitrophenyl)-4,5,6-trimethyl-6-methylsulfonyl-5H-1,3-thiazin-2-amine
CID 130435249
N-[3-[(1S,5R,6S)-3-amino-1-(hydroxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide
CID 118866032
ethyl 3-amino-5-(5-amino-2,3-difluorophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
CID 118871865
(1S,5S,6S)-3-amino-5-(5-amino-2,3-difluorophenyl)-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 118865986
[(1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[(2-methylpyrido[3,4-b]pyrazin-5-yl)methyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol
CID 159488417
N-[3-[(1S,5R,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-methyl-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
CID 118866772
(1S,5S,6S)-5-(5-amino-2,3-difluorophenyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 118866399
2-[3-[(1S,5S,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-(3-chloro-5-prop-2-ynoxy-2-pyridinyl)ethanone
CID 158539639

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6S)-3-amino-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methyl-tert-butylcarbamic acid?
The IUPAC name of [(1S,5S,6S)-3-amino-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methyl-tert-butylcarbamic acid (CID 118865794) is [(1S,5S,6S)-3-amino-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methyl-tert-butylcarbamic acid.
What is the SMILES notation for [(1S,5S,6S)-3-amino-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methyl-tert-butylcarbamic acid?
The canonical SMILES for [(1S,5S,6S)-3-amino-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methyl-tert-butylcarbamic acid is CC(C)(C)N(C[C@]12C[C@H]1[C@@](C)(c1cc([N+](=O)[O-])cc(F)c1F)N=C(N)S2)C(=O)O.
What is the InChIKey of [(1S,5S,6S)-3-amino-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methyl-tert-butylcarbamic acid?
The InChIKey is JWQVZMUBUZKFDE-JBBXEZCESA-N. The full InChI is InChI=1S/C18H22F2N4O4S/c1-16(2,3)23(15(25)26)8-18-7-12(18)17(4,22-14(21)29-18)10-5-9(24(27)28)6-11(19)13(10)20/h5-6,12H,7-8H2,1-4H3,(H2,21,22)(H,25,26)/t12-,17+,18+/m0/s1.
What are the key properties of [(1S,5S,6S)-3-amino-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methyl-tert-butylcarbamic acid?
[(1S,5S,6S)-3-amino-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methyl-tert-butylcarbamic acid has a molecular weight of 428.46 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,6S)-3-amino-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methyl-tert-butylcarbamic acid is sourced from PubChem (CID 118865794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).