benzyl (1S,5R)-6-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.2.0]heptane-3-carboxylate

C20H27FN2O4 — CID 67490967

IUPACbenzyl (1S,5R)-6-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.2.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@]12CC(CF)[C@@H]1CN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C20H27FN2O4/c1-19(2,3)27-17(24)22-20-9-15(10-21)16(20)11-23(13-20)18(25)26-12-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3,(H,22,24)/t15?,16-,20+/m0/s1
InChIKeyKNTGIXKLEYHALA-XGNAPRINSA-N
MW378.44 g/mol
LogP3.51
Rot. Bonds4

About benzyl (1S,5R)-6-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.2.0]heptane-3-carboxylate

benzyl (1S,5R)-6-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.2.0]heptane-3-carboxylate (PubChem CID 67490967) has the molecular formula C20H27FN2O4 and a molecular weight of 378.44 g/mol. Its IUPAC name is benzyl (1S,5R)-6-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.2.0]heptane-3-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,5R)-6-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.2.0]heptane-3-carboxylate
PubChem CID67490967
Molecular FormulaC20H27FN2O4
Molecular Weight378.44 g/mol
Exact Mass378.20
IUPAC Namebenzyl (1S,5R)-6-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.2.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@]12CC(CF)[C@@H]1CN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C20H27FN2O4/c1-19(2,3)27-17(24)22-20-9-15(10-21)16(20)11-23(13-20)18(25)26-12-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3,(H,22,24)/t15?,16-,20+/m0/s1
InChIKeyKNTGIXKLEYHALA-XGNAPRINSA-N
XLogP3.51
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (3aS,6R,6aR)-6-fluoro-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 67490904
benzyl (3aS,7aR)-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carboxylate
CID 67490817
benzyl (5S)-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 142751835
benzyl 3-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methyl]pyrrolidine-1-carboxylate;ethane
CID 142135211
benzyl (3R)-3-methyl-4-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 68861927
3-O-benzyl 6-O'-tert-butyl 6-O-methyl 3-azabicyclo[3.1.0]hexane-3,6,6-tricarboxylate
CID 57134384
benzyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 19691286
benzyl (1R,4R,7R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[5.1.0]octane-3-carboxylate
CID 155622735
benzyl (1S,5R,6S)-1-amino-6-methyl-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 71081781
benzyl 6a-methyl-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 71081748
benzyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 59254368
3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 171936565

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,5R)-6-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.2.0]heptane-3-carboxylate?
The IUPAC name of benzyl (1S,5R)-6-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.2.0]heptane-3-carboxylate (CID 67490967) is benzyl (1S,5R)-6-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.2.0]heptane-3-carboxylate.
What is the SMILES notation for benzyl (1S,5R)-6-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.2.0]heptane-3-carboxylate?
The canonical SMILES for benzyl (1S,5R)-6-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.2.0]heptane-3-carboxylate is CC(C)(C)OC(=O)N[C@@]12CC(CF)[C@@H]1CN(C(=O)OCc1ccccc1)C2.
What is the InChIKey of benzyl (1S,5R)-6-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.2.0]heptane-3-carboxylate?
The InChIKey is KNTGIXKLEYHALA-XGNAPRINSA-N. The full InChI is InChI=1S/C20H27FN2O4/c1-19(2,3)27-17(24)22-20-9-15(10-21)16(20)11-23(13-20)18(25)26-12-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3,(H,22,24)/t15?,16-,20+/m0/s1.
What are the key properties of benzyl (1S,5R)-6-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.2.0]heptane-3-carboxylate?
benzyl (1S,5R)-6-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.2.0]heptane-3-carboxylate has a molecular weight of 378.44 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,5R)-6-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.2.0]heptane-3-carboxylate is sourced from PubChem (CID 67490967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).