tert-butyl N-[(1S,5S)-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C27H34F2N4O8S — CID 126488029

IUPACtert-butyl N-[(1S,5S)-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1=N[C@](C)(c2cc([N+](=O)[O-])cc(F)c2F)C2C[C@]2(C(=O)N2CCOCC2)S1
InChIInChI=1S/C27H34F2N4O8S/c1-24(2,3)40-22(35)32(23(36)41-25(4,5)6)21-30-26(7,16-12-15(33(37)38)13-17(28)19(16)29)18-14-27(18,42-21)20(34)31-8-10-39-11-9-31/h12-13,18H,8-11,14H2,1-7H3/t18?,26-,27+/m1/s1
InChIKeyNMKXMELQQOWBBH-RUNNDHCJSA-N
MW612.65 g/mol
LogP4.98
Rot. Bonds3

About tert-butyl N-[(1S,5S)-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[(1S,5S)-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 126488029) has the molecular formula C27H34F2N4O8S and a molecular weight of 612.65 g/mol. Its IUPAC name is tert-butyl N-[(1S,5S)-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,5S)-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID126488029
Molecular FormulaC27H34F2N4O8S
Molecular Weight612.65 g/mol
Exact Mass612.21
IUPAC Nametert-butyl N-[(1S,5S)-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1=N[C@](C)(c2cc([N+](=O)[O-])cc(F)c2F)C2C[C@]2(C(=O)N2CCOCC2)S1
InChIInChI=1S/C27H34F2N4O8S/c1-24(2,3)40-22(35)32(23(36)41-25(4,5)6)21-30-26(7,16-12-15(33(37)38)13-17(28)19(16)29)18-14-27(18,42-21)20(34)31-8-10-39-11-9-31/h12-13,18H,8-11,14H2,1-7H3/t18?,26-,27+/m1/s1
InChIKeyNMKXMELQQOWBBH-RUNNDHCJSA-N
XLogP4.98
TPSA140.88 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.65
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,5S)-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,5S)-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 126488029) is tert-butyl N-[(1S,5S)-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,5S)-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,5S)-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1=N[C@](C)(c2cc([N+](=O)[O-])cc(F)c2F)C2C[C@]2(C(=O)N2CCOCC2)S1.
What is the InChIKey of tert-butyl N-[(1S,5S)-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is NMKXMELQQOWBBH-RUNNDHCJSA-N. The full InChI is InChI=1S/C27H34F2N4O8S/c1-24(2,3)40-22(35)32(23(36)41-25(4,5)6)21-30-26(7,16-12-15(33(37)38)13-17(28)19(16)29)18-14-27(18,42-21)20(34)31-8-10-39-11-9-31/h12-13,18H,8-11,14H2,1-7H3/t18?,26-,27+/m1/s1.
What are the key properties of tert-butyl N-[(1S,5S)-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[(1S,5S)-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 612.65 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,5S)-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 126488029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).