(1R,6R,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[4.1.0]heptane-7-carboxylic acid

C12H19NO4 — CID 97357236

IUPAC(1R,6R,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[4.1.0]heptane-7-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]2[C@@H](C(=O)O)[C@@H]21
InChIInChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-6-4-5-7-8(9(7)13)10(14)15/h7-9H,4-6H2,1-3H3,(H,14,15)/t7-,8-,9-/m1/s1
InChIKeyGUOCNDJUQRXVIX-IWSPIJDZSA-N
MW241.29 g/mol
LogP1.72
Rot. Bonds1

About (1R,6R,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[4.1.0]heptane-7-carboxylic acid

(1R,6R,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[4.1.0]heptane-7-carboxylic acid (PubChem CID 97357236) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is (1R,6R,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[4.1.0]heptane-7-carboxylic acid.

Molecular Properties

Compound Name(1R,6R,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[4.1.0]heptane-7-carboxylic acid
PubChem CID97357236
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name(1R,6R,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[4.1.0]heptane-7-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]2[C@@H](C(=O)O)[C@@H]21
InChIInChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-6-4-5-7-8(9(7)13)10(14)15/h7-9H,4-6H2,1-3H3,(H,14,15)/t7-,8-,9-/m1/s1
InChIKeyGUOCNDJUQRXVIX-IWSPIJDZSA-N
XLogP1.72
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 ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,6R,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[4.1.0]heptane-7-carboxylic acid with MolForge

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Related Compounds

2-O-tert-butyl 8-O-(chloromethyl) (1S,7S,8S)-2-azabicyclo[5.1.0]octane-2,8-dicarboxylate
CID 165439073
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
(2R,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;(2S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 163339159
1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propane
CID 144591642
tert-butyl (1R,6R)-7-[2-(methylamino)ethyl]-2-azabicyclo[4.1.0]heptane-2-carboxylate
CID 84708280
tert-butyl (2R)-2-methoxypyrrolidine-1-carboxylate;methanol
CID 66592390
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 688617
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 10537428
butane;ethane;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 145080394
(2S,3S)-3-tert-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 129412029
(2S)-1-[(2R)-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 124604992
3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
CID 10824137

Frequently Asked Questions

What is the IUPAC name of (1R,6R,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[4.1.0]heptane-7-carboxylic acid?
The IUPAC name of (1R,6R,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[4.1.0]heptane-7-carboxylic acid (CID 97357236) is (1R,6R,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[4.1.0]heptane-7-carboxylic acid.
What is the SMILES notation for (1R,6R,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[4.1.0]heptane-7-carboxylic acid?
The canonical SMILES for (1R,6R,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[4.1.0]heptane-7-carboxylic acid is CC(C)(C)OC(=O)N1CCC[C@@H]2[C@@H](C(=O)O)[C@@H]21.
What is the InChIKey of (1R,6R,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[4.1.0]heptane-7-carboxylic acid?
The InChIKey is GUOCNDJUQRXVIX-IWSPIJDZSA-N. The full InChI is InChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-6-4-5-7-8(9(7)13)10(14)15/h7-9H,4-6H2,1-3H3,(H,14,15)/t7-,8-,9-/m1/s1.
What are the key properties of (1R,6R,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[4.1.0]heptane-7-carboxylic acid?
(1R,6R,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[4.1.0]heptane-7-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[4.1.0]heptane-7-carboxylic acid is sourced from PubChem (CID 97357236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).