tert-butyl (1S,5R,7R)-7-carbamoyl-1-(hydroxymethyl)-3-azabicyclo[3.2.0]heptane-3-carboxylate

C13H22N2O4 — CID 162343226

IUPACtert-butyl (1S,5R,7R)-7-carbamoyl-1-(hydroxymethyl)-3-azabicyclo[3.2.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@@H](C(N)=O)[C@]2(CO)C1
InChIInChI=1S/C13H22N2O4/c1-12(2,3)19-11(18)15-5-8-4-9(10(14)17)13(8,6-15)7-16/h8-9,16H,4-7H2,1-3H3,(H2,14,17)/t8-,9-,13-/m0/s1
InChIKeyXILRDPGEEVOIJN-RVBZMBCESA-N
MW270.33 g/mol
LogP0.34
Rot. Bonds2

About tert-butyl (1S,5R,7R)-7-carbamoyl-1-(hydroxymethyl)-3-azabicyclo[3.2.0]heptane-3-carboxylate

tert-butyl (1S,5R,7R)-7-carbamoyl-1-(hydroxymethyl)-3-azabicyclo[3.2.0]heptane-3-carboxylate (PubChem CID 162343226) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is tert-butyl (1S,5R,7R)-7-carbamoyl-1-(hydroxymethyl)-3-azabicyclo[3.2.0]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R,7R)-7-carbamoyl-1-(hydroxymethyl)-3-azabicyclo[3.2.0]heptane-3-carboxylate
PubChem CID162343226
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Nametert-butyl (1S,5R,7R)-7-carbamoyl-1-(hydroxymethyl)-3-azabicyclo[3.2.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@@H](C(N)=O)[C@]2(CO)C1
InChIInChI=1S/C13H22N2O4/c1-12(2,3)19-11(18)15-5-8-4-9(10(14)17)13(8,6-15)7-16/h8-9,16H,4-7H2,1-3H3,(H2,14,17)/t8-,9-,13-/m0/s1
InChIKeyXILRDPGEEVOIJN-RVBZMBCESA-N
XLogP0.34
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1S,5R,7R)-7-carbamoyl-1-(hydroxymethyl)-3-azabicyclo[3.2.0]heptane-3-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

tert-butyl (3aS,6aS)-3a-(aminomethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carboxylate
CID 124518933
tert-butyl 7a-(hydroxymethyl)-5-methyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate
CID 172643087
(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 97291630
(1S,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 167994280
tert-butyl 1-(2-aminoethyl)-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 155821613
tert-butyl (3R)-3-fluoro-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 138112305
tert-butyl (3aR,5S,6aS)-5-amino-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 164557759
(3S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 97290598
(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.0]heptane-1-carboxylic acid
CID 97112153
tert-butyl 9,9-difluoro-1-(hydroxymethyl)-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 71305596
3-O-tert-butyl 1-O-ethyl (1S,5S)-3-azabicyclo[3.1.0]hexane-1,3-dicarboxylate
CID 95757536
tert-butyl 4-(2-hydroxyethyl)-3,3-dimethylpyrrolidine-1-carboxylate
CID 155820839

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R,7R)-7-carbamoyl-1-(hydroxymethyl)-3-azabicyclo[3.2.0]heptane-3-carboxylate?
The IUPAC name of tert-butyl (1S,5R,7R)-7-carbamoyl-1-(hydroxymethyl)-3-azabicyclo[3.2.0]heptane-3-carboxylate (CID 162343226) is tert-butyl (1S,5R,7R)-7-carbamoyl-1-(hydroxymethyl)-3-azabicyclo[3.2.0]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R,7R)-7-carbamoyl-1-(hydroxymethyl)-3-azabicyclo[3.2.0]heptane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,5R,7R)-7-carbamoyl-1-(hydroxymethyl)-3-azabicyclo[3.2.0]heptane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H](C(N)=O)[C@]2(CO)C1.
What is the InChIKey of tert-butyl (1S,5R,7R)-7-carbamoyl-1-(hydroxymethyl)-3-azabicyclo[3.2.0]heptane-3-carboxylate?
The InChIKey is XILRDPGEEVOIJN-RVBZMBCESA-N. The full InChI is InChI=1S/C13H22N2O4/c1-12(2,3)19-11(18)15-5-8-4-9(10(14)17)13(8,6-15)7-16/h8-9,16H,4-7H2,1-3H3,(H2,14,17)/t8-,9-,13-/m0/s1.
What are the key properties of tert-butyl (1S,5R,7R)-7-carbamoyl-1-(hydroxymethyl)-3-azabicyclo[3.2.0]heptane-3-carboxylate?
tert-butyl (1S,5R,7R)-7-carbamoyl-1-(hydroxymethyl)-3-azabicyclo[3.2.0]heptane-3-carboxylate has a molecular weight of 270.33 g/mol, XLogP of 0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R,7R)-7-carbamoyl-1-(hydroxymethyl)-3-azabicyclo[3.2.0]heptane-3-carboxylate is sourced from PubChem (CID 162343226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).