benzyl (3S,4R,8R)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-2-carboxylate

C20H28FN2O4+ — CID 91444569

IUPACbenzyl (3S,4R,8R)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-2-carboxylate
SMILESCC(C)(C)OC(=O)N[N@+]12CCC[C@@H]1CC(C(=O)OCc1ccccc1)[C@@H]2F
InChIInChI=1S/C20H27FN2O4/c1-20(2,3)27-19(25)22-23-11-7-10-15(23)12-16(17(23)21)18(24)26-13-14-8-5-4-6-9-14/h4-6,8-9,15-17H,7,10-13H2,1-3H3/p+1/t15-,16?,17-,23-/m1/s1
InChIKeyYLVSQXPEOVFSBB-NPSRPMSXSA-O
MW379.45 g/mol
LogP3.46
Rot. Bonds4

About benzyl (3S,4R,8R)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-2-carboxylate

benzyl (3S,4R,8R)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-2-carboxylate (PubChem CID 91444569) has the molecular formula C20H28FN2O4+ and a molecular weight of 379.45 g/mol. Its IUPAC name is benzyl (3S,4R,8R)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-2-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4R,8R)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-2-carboxylate
PubChem CID91444569
Molecular FormulaC20H28FN2O4+
Molecular Weight379.45 g/mol
Exact Mass379.20
IUPAC Namebenzyl (3S,4R,8R)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-2-carboxylate
SMILESCC(C)(C)OC(=O)N[N@+]12CCC[C@@H]1CC(C(=O)OCc1ccccc1)[C@@H]2F
InChIInChI=1S/C20H27FN2O4/c1-20(2,3)27-19(25)22-23-11-7-10-15(23)12-16(17(23)21)18(24)26-13-14-8-5-4-6-9-14/h4-6,8-9,15-17H,7,10-13H2,1-3H3/p+1/t15-,16?,17-,23-/m1/s1
InChIKeyYLVSQXPEOVFSBB-NPSRPMSXSA-O
XLogP3.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze benzyl (3S,4R,8R)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-2-carboxylate with MolForge

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Related Compounds

benzyl (2S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-2-carboxylate
CID 18607416
Benzyl hexahydro-1H-pyrrolizine-2-carboxylate
CID 20207877
benzyl (8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-2-carboxylate
CID 54008213
Hexahydro-pyrrolo[3,2-b]pyrrole-1,3,4-tricarboxylic acid 1-benzyl ester 4-tert-butyl ester 3-methyl ester
CID 67280928
4-O-benzyl 1-O-tert-butyl 6-O-methyl (3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4,6-tricarboxylate
CID 67476394
4-O-benzyl 1-O-tert-butyl 6-O-methyl (3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4,6-tricarboxylate
CID 67476401
4-O-benzyl 1-O-tert-butyl 6-O-methyl (3aR,6aR)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4,6-tricarboxylate
CID 67476408
Benzyl (2S,7aS)-hexahydro-1H-pyrrolizine-2-carboxylate
CID 69455298
1-O-benzyl 3-O-tert-butyl (3S)-1-aminopyrrolidin-1-ium-1,3-dicarboxylate
CID 88068034
1-O-benzyl 3-O-tert-butyl (3R)-1-aminopyrrolidin-1-ium-1,3-dicarboxylate
CID 88068061
benzyl (1R,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-azoniabicyclo[3.2.0]heptane-3-carboxylate
CID 91159913
benzyl (1S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-azoniabicyclo[3.2.0]heptane-3-carboxylate
CID 91404303

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4R,8R)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-2-carboxylate?
The IUPAC name of benzyl (3S,4R,8R)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-2-carboxylate (CID 91444569) is benzyl (3S,4R,8R)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-2-carboxylate.
What is the SMILES notation for benzyl (3S,4R,8R)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-2-carboxylate?
The canonical SMILES for benzyl (3S,4R,8R)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-2-carboxylate is CC(C)(C)OC(=O)N[N@+]12CCC[C@@H]1CC(C(=O)OCc1ccccc1)[C@@H]2F.
What is the InChIKey of benzyl (3S,4R,8R)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-2-carboxylate?
The InChIKey is YLVSQXPEOVFSBB-NPSRPMSXSA-O. The full InChI is InChI=1S/C20H27FN2O4/c1-20(2,3)27-19(25)22-23-11-7-10-15(23)12-16(17(23)21)18(24)26-13-14-8-5-4-6-9-14/h4-6,8-9,15-17H,7,10-13H2,1-3H3/p+1/t15-,16?,17-,23-/m1/s1.
What are the key properties of benzyl (3S,4R,8R)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-2-carboxylate?
benzyl (3S,4R,8R)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-2-carboxylate has a molecular weight of 379.45 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4R,8R)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-2-carboxylate is sourced from PubChem (CID 91444569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).