tert-butyl 6-[2-[4-methoxycarbonyl-2-[[(2S)-oxetan-2-yl]methylamino]anilino]-2-oxoethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate

C25H35N3O6 — CID 177224319

IUPACtert-butyl 6-[2-[4-methoxycarbonyl-2-[[(2S)-oxetan-2-yl]methylamino]anilino]-2-oxoethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)CC23CCN(C(=O)OC(C)(C)C)CC2C3)c(NC[C@@H]2CCO2)c1
InChIInChI=1S/C25H35N3O6/c1-24(2,3)34-23(31)28-9-8-25(12-17(25)15-28)13-21(29)27-19-6-5-16(22(30)32-4)11-20(19)26-14-18-7-10-33-18/h5-6,11,17-18,26H,7-10,12-15H2,1-4H3,(H,27,29)/t17?,18-,25?/m0/s1
InChIKeyAYOHMGALFRRUED-SGKRCEGKSA-N
MW473.57 g/mol
LogP3.65
Rot. Bonds7

About tert-butyl 6-[2-[4-methoxycarbonyl-2-[[(2S)-oxetan-2-yl]methylamino]anilino]-2-oxoethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate

tert-butyl 6-[2-[4-methoxycarbonyl-2-[[(2S)-oxetan-2-yl]methylamino]anilino]-2-oxoethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 177224319) has the molecular formula C25H35N3O6 and a molecular weight of 473.57 g/mol. Its IUPAC name is tert-butyl 6-[2-[4-methoxycarbonyl-2-[[(2S)-oxetan-2-yl]methylamino]anilino]-2-oxoethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[2-[4-methoxycarbonyl-2-[[(2S)-oxetan-2-yl]methylamino]anilino]-2-oxoethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID177224319
Molecular FormulaC25H35N3O6
Molecular Weight473.57 g/mol
Exact Mass473.25
IUPAC Nametert-butyl 6-[2-[4-methoxycarbonyl-2-[[(2S)-oxetan-2-yl]methylamino]anilino]-2-oxoethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)CC23CCN(C(=O)OC(C)(C)C)CC2C3)c(NC[C@@H]2CCO2)c1
InChIInChI=1S/C25H35N3O6/c1-24(2,3)34-23(31)28-9-8-25(12-17(25)15-28)13-21(29)27-19-6-5-16(22(30)32-4)11-20(19)26-14-18-7-10-33-18/h5-6,11,17-18,26H,7-10,12-15H2,1-4H3,(H,27,29)/t17?,18-,25?/m0/s1
InChIKeyAYOHMGALFRRUED-SGKRCEGKSA-N
XLogP3.65
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 6-[2-[4-methoxycarbonyl-2-[[(2S)-oxetan-2-yl]methylamino]anilino]-2-oxoethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[2-[4-methoxycarbonyl-2-(oxetan-2-ylmethylamino)anilino]-2-oxoethyl]piperidine-1-carboxylate
CID 175442621
methyl 4-[[(2S)-2-bromobutanoyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate
CID 169080766
methyl 4-amino-3-(oxetan-2-ylmethylamino)benzoate
CID 135141200
tert-butyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate
CID 155090490
tert-butyl (1R,6R)-6-(aminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 98123514
tert-butyl 4-[(2-chloro-5-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 110424428
1-O'-tert-butyl 5-O-methyl 1-aminospiro[1,2-dihydroindene-3,4'-piperidine]-1',5-dicarboxylate
CID 170899546
methyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 162737939
tert-butyl (3R,4R)-4-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate
CID 59730454
methyl 3-amino-4-[(4-ethylmorpholin-2-yl)methylamino]benzoate
CID 114401093
tert-butyl 3-(2-ethyl-4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 90730266
tert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 58893828

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-[4-methoxycarbonyl-2-[[(2S)-oxetan-2-yl]methylamino]anilino]-2-oxoethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of tert-butyl 6-[2-[4-methoxycarbonyl-2-[[(2S)-oxetan-2-yl]methylamino]anilino]-2-oxoethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 177224319) is tert-butyl 6-[2-[4-methoxycarbonyl-2-[[(2S)-oxetan-2-yl]methylamino]anilino]-2-oxoethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl 6-[2-[4-methoxycarbonyl-2-[[(2S)-oxetan-2-yl]methylamino]anilino]-2-oxoethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for tert-butyl 6-[2-[4-methoxycarbonyl-2-[[(2S)-oxetan-2-yl]methylamino]anilino]-2-oxoethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate is COC(=O)c1ccc(NC(=O)CC23CCN(C(=O)OC(C)(C)C)CC2C3)c(NC[C@@H]2CCO2)c1.
What is the InChIKey of tert-butyl 6-[2-[4-methoxycarbonyl-2-[[(2S)-oxetan-2-yl]methylamino]anilino]-2-oxoethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is AYOHMGALFRRUED-SGKRCEGKSA-N. The full InChI is InChI=1S/C25H35N3O6/c1-24(2,3)34-23(31)28-9-8-25(12-17(25)15-28)13-21(29)27-19-6-5-16(22(30)32-4)11-20(19)26-14-18-7-10-33-18/h5-6,11,17-18,26H,7-10,12-15H2,1-4H3,(H,27,29)/t17?,18-,25?/m0/s1.
What are the key properties of tert-butyl 6-[2-[4-methoxycarbonyl-2-[[(2S)-oxetan-2-yl]methylamino]anilino]-2-oxoethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
tert-butyl 6-[2-[4-methoxycarbonyl-2-[[(2S)-oxetan-2-yl]methylamino]anilino]-2-oxoethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 473.57 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[2-[4-methoxycarbonyl-2-[[(2S)-oxetan-2-yl]methylamino]anilino]-2-oxoethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 177224319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).