tert-butyl (1R,3S,5R)-3-[2-(2-oxocyclohexyl)acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C18H27NO4 — CID 162155499

IUPACtert-butyl (1R,3S,5R)-3-[2-(2-oxocyclohexyl)acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)CC1CCCCC1=O
InChIInChI=1S/C18H27NO4/c1-18(2,3)23-17(22)19-13-8-12(13)9-14(19)16(21)10-11-6-4-5-7-15(11)20/h11-14H,4-10H2,1-3H3/t11?,12-,13-,14+/m1/s1
InChIKeyFXMKJQCQMGPVLL-CPIKKWJDSA-N
MW321.42 g/mol
LogP3.10
Rot. Bonds3

About tert-butyl (1R,3S,5R)-3-[2-(2-oxocyclohexyl)acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl (1R,3S,5R)-3-[2-(2-oxocyclohexyl)acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 162155499) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is tert-butyl (1R,3S,5R)-3-[2-(2-oxocyclohexyl)acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,5R)-3-[2-(2-oxocyclohexyl)acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID162155499
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Nametert-butyl (1R,3S,5R)-3-[2-(2-oxocyclohexyl)acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)CC1CCCCC1=O
InChIInChI=1S/C18H27NO4/c1-18(2,3)23-17(22)19-13-8-12(13)9-14(19)16(21)10-11-6-4-5-7-15(11)20/h11-14H,4-10H2,1-3H3/t11?,12-,13-,14+/m1/s1
InChIKeyFXMKJQCQMGPVLL-CPIKKWJDSA-N
XLogP3.10
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1R,3S,5R)-3-[2-(2-oxocyclohexyl)acetyl]-2-azabicyclo[3.1.0]hexane-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

1-O-tert-butyl 2-O-(chloromethyl) 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 165439577
tert-butyl (2R,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 91122091
tert-butyl 2-formyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 76841055
tert-butyl (3aS,8aR)-2-(hydroxymethyl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-1-carboxylate
CID 59465235
2-O-tert-butyl 3-O-ethyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 21339072
2-O-tert-butyl 3-O-ethyl (3R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 58405350
2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 123610046
tert-butyl 3-formyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 74439641
tert-butyl 2-methyl-6-(2-oxocycloheptyl)piperidine-1-carboxylate
CID 104892473
tert-butyl (2S,3aS,7aS)-2-(2-azaspiro[3.5]nonane-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 154850457
tert-butyl 2-(aminomethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 76656761
tert-butyl (3aS,8aR)-2-ethyl-6-oxo-2,3,3a,4,5,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate
CID 59465444

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,5R)-3-[2-(2-oxocyclohexyl)acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S,5R)-3-[2-(2-oxocyclohexyl)acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 162155499) is tert-butyl (1R,3S,5R)-3-[2-(2-oxocyclohexyl)acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S,5R)-3-[2-(2-oxocyclohexyl)acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,5R)-3-[2-(2-oxocyclohexyl)acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)CC1CCCCC1=O.
What is the InChIKey of tert-butyl (1R,3S,5R)-3-[2-(2-oxocyclohexyl)acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is FXMKJQCQMGPVLL-CPIKKWJDSA-N. The full InChI is InChI=1S/C18H27NO4/c1-18(2,3)23-17(22)19-13-8-12(13)9-14(19)16(21)10-11-6-4-5-7-15(11)20/h11-14H,4-10H2,1-3H3/t11?,12-,13-,14+/m1/s1.
What are the key properties of tert-butyl (1R,3S,5R)-3-[2-(2-oxocyclohexyl)acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl (1R,3S,5R)-3-[2-(2-oxocyclohexyl)acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S,5R)-3-[2-(2-oxocyclohexyl)acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 162155499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).