tert-butyl 6-[C-(3,4-dichlorophenyl)-N-phenoxycarbonimidoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C23H24Cl2N2O3 — CID 86697407

IUPACtert-butyl 6-[C-(3,4-dichlorophenyl)-N-phenoxycarbonimidoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C(C1)C2C(=NOc1ccccc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H24Cl2N2O3/c1-23(2,3)29-22(28)27-12-16-17(13-27)20(16)21(14-9-10-18(24)19(25)11-14)26-30-15-7-5-4-6-8-15/h4-11,16-17,20H,12-13H2,1-3H3
InChIKeyVLGOOLJRZRBDNI-UHFFFAOYSA-N
MW447.36 g/mol
LogP5.89
Rot. Bonds4

About tert-butyl 6-[C-(3,4-dichlorophenyl)-N-phenoxycarbonimidoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl 6-[C-(3,4-dichlorophenyl)-N-phenoxycarbonimidoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 86697407) has the molecular formula C23H24Cl2N2O3 and a molecular weight of 447.36 g/mol. Its IUPAC name is tert-butyl 6-[C-(3,4-dichlorophenyl)-N-phenoxycarbonimidoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[C-(3,4-dichlorophenyl)-N-phenoxycarbonimidoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID86697407
Molecular FormulaC23H24Cl2N2O3
Molecular Weight447.36 g/mol
Exact Mass446.12
IUPAC Nametert-butyl 6-[C-(3,4-dichlorophenyl)-N-phenoxycarbonimidoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C(C1)C2C(=NOc1ccccc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H24Cl2N2O3/c1-23(2,3)29-22(28)27-12-16-17(13-27)20(16)21(14-9-10-18(24)19(25)11-14)26-30-15-7-5-4-6-8-15/h4-11,16-17,20H,12-13H2,1-3H3
InChIKeyVLGOOLJRZRBDNI-UHFFFAOYSA-N
XLogP5.89
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.36
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 6-[C-(3,4-dichlorophenyl)-N-phenoxycarbonimidoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[(3,4-dichlorophenoxy)methyl]azetidine-1-carboxylate
CID 139271449
(3R,4R)-4-(3,4-dichlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441169
tert-butyl (2R)-4-(3,4-dichlorobenzoyl)-2-methylpiperazine-1-carboxylate
CID 95777639
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl 4-[2-[(3,4-dichlorobenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate
CID 137373331
tert-butyl 4-[1-(3,4-dichlorobenzoyl)piperidine-3-carbonyl]piperazine-1-carboxylate
CID 55634686
tert-butyl (3aR,4R,5S)-5-hydroxy-4-phenyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 149000608
tert-butyl 6-[(2,6-dichlorophenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238354
(3R,4R)-4-(2-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51418510
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]benzoic acid
CID 63302717
3-fluoro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carbonyl]indazol-3-yl]benzoic acid
CID 73297169
tert-butyl 7-(3,4-dichlorophenyl)-7-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 71024664

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[C-(3,4-dichlorophenyl)-N-phenoxycarbonimidoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl 6-[C-(3,4-dichlorophenyl)-N-phenoxycarbonimidoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 86697407) is tert-butyl 6-[C-(3,4-dichlorophenyl)-N-phenoxycarbonimidoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl 6-[C-(3,4-dichlorophenyl)-N-phenoxycarbonimidoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl 6-[C-(3,4-dichlorophenyl)-N-phenoxycarbonimidoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1CC2C(C1)C2C(=NOc1ccccc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of tert-butyl 6-[C-(3,4-dichlorophenyl)-N-phenoxycarbonimidoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is VLGOOLJRZRBDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N2O3/c1-23(2,3)29-22(28)27-12-16-17(13-27)20(16)21(14-9-10-18(24)19(25)11-14)26-30-15-7-5-4-6-8-15/h4-11,16-17,20H,12-13H2,1-3H3.
What are the key properties of tert-butyl 6-[C-(3,4-dichlorophenyl)-N-phenoxycarbonimidoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl 6-[C-(3,4-dichlorophenyl)-N-phenoxycarbonimidoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 447.36 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[C-(3,4-dichlorophenyl)-N-phenoxycarbonimidoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 86697407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).