(1R,2S,5R,6R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobicyclo[3.1.0]hexane-2,6-dicarboxylic acid

C13H17NO7 — CID 67237769

IUPAC(1R,2S,5R,6R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobicyclo[3.1.0]hexane-2,6-dicarboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@]1(C(=O)O)CC(=O)[C@H]2[C@H](C(=O)O)[C@@H]21
InChIInChI=1S/C13H17NO7/c1-12(2,3)21-11(20)14-13(10(18)19)4-5(15)6-7(8(6)13)9(16)17/h6-8H,4H2,1-3H3,(H,14,20)(H,16,17)(H,18,19)/t6-,7-,8+,13-/m0/s1
InChIKeyDENFAQSAXLELGQ-UGNBQVLZSA-N
MW299.28 g/mol
LogP0.25
Rot. Bonds3

About (1R,2S,5R,6R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobicyclo[3.1.0]hexane-2,6-dicarboxylic acid

(1R,2S,5R,6R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobicyclo[3.1.0]hexane-2,6-dicarboxylic acid (PubChem CID 67237769) has the molecular formula C13H17NO7 and a molecular weight of 299.28 g/mol. Its IUPAC name is (1R,2S,5R,6R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobicyclo[3.1.0]hexane-2,6-dicarboxylic acid.

Molecular Properties

Compound Name(1R,2S,5R,6R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobicyclo[3.1.0]hexane-2,6-dicarboxylic acid
PubChem CID67237769
Molecular FormulaC13H17NO7
Molecular Weight299.28 g/mol
Exact Mass299.10
IUPAC Name(1R,2S,5R,6R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobicyclo[3.1.0]hexane-2,6-dicarboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@]1(C(=O)O)CC(=O)[C@H]2[C@H](C(=O)O)[C@@H]21
InChIInChI=1S/C13H17NO7/c1-12(2,3)21-11(20)14-13(10(18)19)4-5(15)6-7(8(6)13)9(16)17/h6-8H,4H2,1-3H3,(H,14,20)(H,16,17)(H,18,19)/t6-,7-,8+,13-/m0/s1
InChIKeyDENFAQSAXLELGQ-UGNBQVLZSA-N
XLogP0.25
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,2S,5R,6R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobicyclo[3.1.0]hexane-2,6-dicarboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1,2-dicarboxylic acid
CID 23182235
cis-(1S,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 57348144
1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclopropane-1-carboxylic acid
CID 67416997
trans-(1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 7009512
cis-(1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 7009514
trans-(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 10376443
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitrobicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 22133225
cis-(1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclohexane-1-carboxylic acid
CID 101367353
dicyclopropyl-[4,6-dicarboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[3.1.0]hexanyl]-methylazanium
CID 70050915
trans-(1R,2S)-2-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 20767946
(1R)-2-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 138111325
2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 163698686

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,6R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The IUPAC name of (1R,2S,5R,6R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobicyclo[3.1.0]hexane-2,6-dicarboxylic acid (CID 67237769) is (1R,2S,5R,6R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobicyclo[3.1.0]hexane-2,6-dicarboxylic acid.
What is the SMILES notation for (1R,2S,5R,6R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The canonical SMILES for (1R,2S,5R,6R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobicyclo[3.1.0]hexane-2,6-dicarboxylic acid is CC(C)(C)OC(=O)N[C@@]1(C(=O)O)CC(=O)[C@H]2[C@H](C(=O)O)[C@@H]21.
What is the InChIKey of (1R,2S,5R,6R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The InChIKey is DENFAQSAXLELGQ-UGNBQVLZSA-N. The full InChI is InChI=1S/C13H17NO7/c1-12(2,3)21-11(20)14-13(10(18)19)4-5(15)6-7(8(6)13)9(16)17/h6-8H,4H2,1-3H3,(H,14,20)(H,16,17)(H,18,19)/t6-,7-,8+,13-/m0/s1.
What are the key properties of (1R,2S,5R,6R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
(1R,2S,5R,6R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobicyclo[3.1.0]hexane-2,6-dicarboxylic acid has a molecular weight of 299.28 g/mol, XLogP of 0.25, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,6R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobicyclo[3.1.0]hexane-2,6-dicarboxylic acid is sourced from PubChem (CID 67237769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).