(1S,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-1-carboxylic acid

C12H19NO4 — CID 90453386

IUPAC(1S,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CC[C@@]1(C(=O)O)C2
InChIInChI=1S/C12H19NO4/c1-11(2,3)17-10(16)13-7-8-4-5-12(13,6-8)9(14)15/h8H,4-7H2,1-3H3,(H,14,15)/t8-,12+/m1/s1
InChIKeyDPGUEWVPLHCLQO-PELKAZGASA-N
MW241.29 g/mol
LogP1.86
Rot. Bonds1

About (1S,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-1-carboxylic acid

(1S,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-1-carboxylic acid (PubChem CID 90453386) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is (1S,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-1-carboxylic acid
PubChem CID90453386
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name(1S,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CC[C@@]1(C(=O)O)C2
InChIInChI=1S/C12H19NO4/c1-11(2,3)17-10(16)13-7-8-4-5-12(13,6-8)9(14)15/h8H,4-7H2,1-3H3,(H,14,15)/t8-,12+/m1/s1
InChIKeyDPGUEWVPLHCLQO-PELKAZGASA-N
XLogP1.86
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-1-carboxylic acid 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 (1S)-1-(aminomethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 130763288
tert-butyl (1S,4R)-1-(aminomethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 96536707
4-hydroxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 22324599
2-(2,2-dimethylpropanoyl)-2-azabicyclo[2.1.1]hexane-1-carboxylic acid
CID 130184694
4-(methoxymethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 123649695
(2S,4S)-4-[(4,4-dimethylcyclohexyl)amino]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 66970873
(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylpyrrolidine-2-carboxylic acid
CID 125425167
(2S,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylpyrrolidine-2-carboxylic acid
CID 125425168
(2S,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylpyrrolidine-2-carboxylic acid
CID 125425165
1-tert-butyl-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 70203947
1-[(2-methylpropan-2-yl)oxycarbonyl]-1-azaspiro[4.4]nonane-3-carboxylic acid
CID 139022581
(2S,4R)-4-aminooxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 90726788

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-1-carboxylic acid?
The IUPAC name of (1S,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-1-carboxylic acid (CID 90453386) is (1S,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-1-carboxylic acid.
What is the SMILES notation for (1S,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-1-carboxylic acid?
The canonical SMILES for (1S,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-1-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H]2CC[C@@]1(C(=O)O)C2.
What is the InChIKey of (1S,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-1-carboxylic acid?
The InChIKey is DPGUEWVPLHCLQO-PELKAZGASA-N. The full InChI is InChI=1S/C12H19NO4/c1-11(2,3)17-10(16)13-7-8-4-5-12(13,6-8)9(14)15/h8H,4-7H2,1-3H3,(H,14,15)/t8-,12+/m1/s1.
What are the key properties of (1S,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-1-carboxylic acid?
(1S,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-1-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-1-carboxylic acid is sourced from PubChem (CID 90453386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).