tert-butyl (6R,7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-pyridin-2-ylmethyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C27H34N4O6 — CID 67675581

IUPACtert-butyl (6R,7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-pyridin-2-ylmethyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(C(=C3CCNC3=O)c3ccccn3)CC[C@H]12
InChIInChI=1S/C27H34N4O6/c1-26(2,3)36-24(34)21-15(19(16-12-14-29-22(16)32)17-9-7-8-13-28-17)10-11-18-20(23(33)31(18)21)30-25(35)37-27(4,5)6/h7-9,13,18,20H,10-12,14H2,1-6H3,(H,29,32)(H,30,35)/t18-,20+/m1/s1
InChIKeySDMGYQGREBBFIL-QUCCMNQESA-N
MW510.59 g/mol
LogP2.85
Rot. Bonds4

About tert-butyl (6R,7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-pyridin-2-ylmethyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl (6R,7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-pyridin-2-ylmethyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 67675581) has the molecular formula C27H34N4O6 and a molecular weight of 510.59 g/mol. Its IUPAC name is tert-butyl (6R,7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-pyridin-2-ylmethyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R,7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-pyridin-2-ylmethyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID67675581
Molecular FormulaC27H34N4O6
Molecular Weight510.59 g/mol
Exact Mass510.25
IUPAC Nametert-butyl (6R,7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-pyridin-2-ylmethyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(C(=C3CCNC3=O)c3ccccn3)CC[C@H]12
InChIInChI=1S/C27H34N4O6/c1-26(2,3)36-24(34)21-15(19(16-12-14-29-22(16)32)17-9-7-8-13-28-17)10-11-18-20(23(33)31(18)21)30-25(35)37-27(4,5)6/h7-9,13,18,20H,10-12,14H2,1-6H3,(H,29,32)(H,30,35)/t18-,20+/m1/s1
InChIKeySDMGYQGREBBFIL-QUCCMNQESA-N
XLogP2.85
TPSA126.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (6R,7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-pyridin-2-ylmethyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6R,7S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
CID 14854210
(6S)-3-methoxycarbonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56620220
tert-butyl (6R,7S)-3-ethynyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 87391013
tert-butyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67414355
benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[naphthalen-1-yl-(2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67719818
benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-4-ylethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67667237
benzhydryl (6R,7R)-3-[(1E)-2-cyano-1-(2-oxopyrrolidin-3-ylidene)ethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 142681321
benzhydryl (6R,7R)-3-[2-(2-fluorophenyl)-1-(2-oxopyrrolidin-3-ylidene)ethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67720208
tert-butyl N-[3-methyl-2-[(2-methylpropan-2-yl)oxymethyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamate
CID 90748988
tert-butyl N-[4-(pyridine-2-carbonylamino)cyclohexyl]carbamate
CID 86277343
tert-butyl N-[2-(pyridine-2-carbonylamino)cyclohexyl]carbamate
CID 22986749
(6R,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(1-methylpyridin-1-ium-3-yl)-(2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 173320585

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R,7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-pyridin-2-ylmethyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of tert-butyl (6R,7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-pyridin-2-ylmethyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 67675581) is tert-butyl (6R,7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-pyridin-2-ylmethyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for tert-butyl (6R,7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-pyridin-2-ylmethyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for tert-butyl (6R,7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-pyridin-2-ylmethyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)(C)OC(=O)N[C@@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(C(=C3CCNC3=O)c3ccccn3)CC[C@H]12.
What is the InChIKey of tert-butyl (6R,7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-pyridin-2-ylmethyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is SDMGYQGREBBFIL-QUCCMNQESA-N. The full InChI is InChI=1S/C27H34N4O6/c1-26(2,3)36-24(34)21-15(19(16-12-14-29-22(16)32)17-9-7-8-13-28-17)10-11-18-20(23(33)31(18)21)30-25(35)37-27(4,5)6/h7-9,13,18,20H,10-12,14H2,1-6H3,(H,29,32)(H,30,35)/t18-,20+/m1/s1.
What are the key properties of tert-butyl (6R,7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-pyridin-2-ylmethyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
tert-butyl (6R,7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-pyridin-2-ylmethyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 510.59 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R,7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-pyridin-2-ylmethyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 67675581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).