[(1S,5R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3-azabicyclo[3.2.0]heptane-6,1'-cyclopropane]-3-yl] benzoate

C20H26N2O4 — CID 146928444

IUPAC[(1S,5R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3-azabicyclo[3.2.0]heptane-6,1'-cyclopropane]-3-yl] benzoate
SMILESCC(C)(C)OC(=O)N[C@]12CN(OC(=O)c3ccccc3)C[C@H]1C1(CC1)C2
InChIInChI=1S/C20H26N2O4/c1-18(2,3)25-17(24)21-20-12-19(9-10-19)15(20)11-22(13-20)26-16(23)14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H,21,24)/t15-,20+/m0/s1
InChIKeyAENHBWONMYNUTO-MGPUTAFESA-N
MW358.44 g/mol
LogP3.14
Rot. Bonds3

About [(1S,5R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3-azabicyclo[3.2.0]heptane-6,1'-cyclopropane]-3-yl] benzoate

[(1S,5R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3-azabicyclo[3.2.0]heptane-6,1'-cyclopropane]-3-yl] benzoate (PubChem CID 146928444) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is [(1S,5R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3-azabicyclo[3.2.0]heptane-6,1'-cyclopropane]-3-yl] benzoate.

Molecular Properties

Compound Name[(1S,5R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3-azabicyclo[3.2.0]heptane-6,1'-cyclopropane]-3-yl] benzoate
PubChem CID146928444
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name[(1S,5R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3-azabicyclo[3.2.0]heptane-6,1'-cyclopropane]-3-yl] benzoate
SMILESCC(C)(C)OC(=O)N[C@]12CN(OC(=O)c3ccccc3)C[C@H]1C1(CC1)C2
InChIInChI=1S/C20H26N2O4/c1-18(2,3)25-17(24)21-20-12-19(9-10-19)15(20)11-22(13-20)26-16(23)14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H,21,24)/t15-,20+/m0/s1
InChIKeyAENHBWONMYNUTO-MGPUTAFESA-N
XLogP3.14
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S,5R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3-azabicyclo[3.2.0]heptane-6,1'-cyclopropane]-3-yl] benzoate 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

tert-butyl 2-benzoyloxy-2,6-diazaspiro[3.3]heptane-6-carboxylate
CID 178145170
tert-butyl N-[(3aS,7aS)-6-oxo-2-[(1R)-1-phenylethyl]-1,3,4,5,7,7a-hexahydroisoindol-3a-yl]carbamate
CID 67491446
tert-butyl (3R,4S)-3-benzoyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 177169061
tert-butyl N-[(3aR,7aR)-2-benzyl-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]carbamate
CID 90406229
3-benzoyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 67500512
tert-butyl 4-(1-benzoyloxyazetidin-3-yl)piperazine-1-carboxylate
CID 163839766
tert-butyl N-[1-[(3S,4S)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]cyclopropyl]carbamate
CID 15895249
tert-butyl N-(5-benzyl-8-methyl-5-azaspiro[2.5]octan-7-yl)carbamate
CID 20792134
tert-butyl 3-benzoyloxy-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
CID 170423570
tert-butyl 3-(1-benzoyloxypiperidin-4-yl)oxyazetidine-1-carboxylate
CID 167218126
tert-butyl N-[(7aS)-2-[(1R)-1-phenylethyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]carbamate
CID 147841196
tert-butyl N-[(1R,5R)-5-fluoro-3-[(1R)-1-phenylethyl]-3-azabicyclo[3.2.0]heptan-1-yl]carbamate
CID 67490921

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3-azabicyclo[3.2.0]heptane-6,1'-cyclopropane]-3-yl] benzoate?
The IUPAC name of [(1S,5R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3-azabicyclo[3.2.0]heptane-6,1'-cyclopropane]-3-yl] benzoate (CID 146928444) is [(1S,5R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3-azabicyclo[3.2.0]heptane-6,1'-cyclopropane]-3-yl] benzoate.
What is the SMILES notation for [(1S,5R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3-azabicyclo[3.2.0]heptane-6,1'-cyclopropane]-3-yl] benzoate?
The canonical SMILES for [(1S,5R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3-azabicyclo[3.2.0]heptane-6,1'-cyclopropane]-3-yl] benzoate is CC(C)(C)OC(=O)N[C@]12CN(OC(=O)c3ccccc3)C[C@H]1C1(CC1)C2.
What is the InChIKey of [(1S,5R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3-azabicyclo[3.2.0]heptane-6,1'-cyclopropane]-3-yl] benzoate?
The InChIKey is AENHBWONMYNUTO-MGPUTAFESA-N. The full InChI is InChI=1S/C20H26N2O4/c1-18(2,3)25-17(24)21-20-12-19(9-10-19)15(20)11-22(13-20)26-16(23)14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H,21,24)/t15-,20+/m0/s1.
What are the key properties of [(1S,5R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3-azabicyclo[3.2.0]heptane-6,1'-cyclopropane]-3-yl] benzoate?
[(1S,5R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3-azabicyclo[3.2.0]heptane-6,1'-cyclopropane]-3-yl] benzoate has a molecular weight of 358.44 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3-azabicyclo[3.2.0]heptane-6,1'-cyclopropane]-3-yl] benzoate is sourced from PubChem (CID 146928444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).