(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxabicyclo[3.1.0]hexane-3-carboxylic acid

C11H17NO5 — CID 98172538

IUPAC(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(C(=O)O)C[C@H]2O[C@@H]2C1
InChIInChI=1S/C11H17NO5/c1-10(2,3)17-9(15)12-11(8(13)14)4-6-7(5-11)16-6/h6-7H,4-5H2,1-3H3,(H,12,15)(H,13,14)/t6-,7-/m1/s1
InChIKeyFDVMGGQBHLETJI-RNFRBKRXSA-N
MW243.26 g/mol
LogP0.90
Rot. Bonds2

About (1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxabicyclo[3.1.0]hexane-3-carboxylic acid

(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxabicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 98172538) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is (1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxabicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

Compound Name(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxabicyclo[3.1.0]hexane-3-carboxylic acid
PubChem CID98172538
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Name(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(C(=O)O)C[C@H]2O[C@@H]2C1
InChIInChI=1S/C11H17NO5/c1-10(2,3)17-9(15)12-11(8(13)14)4-6-7(5-11)16-6/h6-7H,4-5H2,1-3H3,(H,12,15)(H,13,14)/t6-,7-/m1/s1
InChIKeyFDVMGGQBHLETJI-RNFRBKRXSA-N
XLogP0.90
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxabicyclo[3.1.0]hexane-3-carboxylic acid with MolForge

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Related Compounds

3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-thiabicyclo[3.2.1]octane-3-carboxylic acid
CID 171936567
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxabicyclo[3.1.0]hexane-3-carboxylate
CID 24729717
6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxepane-6-carboxylic acid
CID 130559641
3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carboxylic acid
CID 45026943
2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dioxane-5-carboxylic acid
CID 58906675
4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2,4-dicarboxylic acid
CID 19003581
cis-(1R,3R)-3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 124634003
(3R,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)thiolane-3-carboxylic acid
CID 167728440
cis-(1S,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 57348144
4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1,4-dicarboxylic acid
CID 66873251
tert-butyl N-[1-(1-hydroxyethenyl)cyclopropyl]carbamate
CID 70266871
1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1,2-dicarboxylic acid
CID 23182235

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxabicyclo[3.1.0]hexane-3-carboxylic acid?
The IUPAC name of (1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxabicyclo[3.1.0]hexane-3-carboxylic acid (CID 98172538) is (1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxabicyclo[3.1.0]hexane-3-carboxylic acid.
What is the SMILES notation for (1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxabicyclo[3.1.0]hexane-3-carboxylic acid?
The canonical SMILES for (1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxabicyclo[3.1.0]hexane-3-carboxylic acid is CC(C)(C)OC(=O)NC1(C(=O)O)C[C@H]2O[C@@H]2C1.
What is the InChIKey of (1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxabicyclo[3.1.0]hexane-3-carboxylic acid?
The InChIKey is FDVMGGQBHLETJI-RNFRBKRXSA-N. The full InChI is InChI=1S/C11H17NO5/c1-10(2,3)17-9(15)12-11(8(13)14)4-6-7(5-11)16-6/h6-7H,4-5H2,1-3H3,(H,12,15)(H,13,14)/t6-,7-/m1/s1.
What are the key properties of (1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxabicyclo[3.1.0]hexane-3-carboxylic acid?
(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxabicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 243.26 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxabicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 98172538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).