3-[(1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]prop-2-ynoic acid

C13H18O4 — CID 13093787

IUPAC3-[(1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]prop-2-ynoic acid
SMILESCC(C)(C)OC(=O)[C@@H]1[C@H](C#CC(=O)O)C1(C)C
InChIInChI=1S/C13H18O4/c1-12(2,3)17-11(16)10-8(13(10,4)5)6-7-9(14)15/h8,10H,1-5H3,(H,14,15)/t8-,10-/m0/s1
InChIKeyGETFATADTOFDQA-WPRPVWTQSA-N
MW238.28 g/mol
LogP1.69
Rot. Bonds1

About 3-[(1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]prop-2-ynoic acid

3-[(1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]prop-2-ynoic acid (PubChem CID 13093787) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 3-[(1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]prop-2-ynoic acid.

Molecular Properties

Compound Name3-[(1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]prop-2-ynoic acid
PubChem CID13093787
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name3-[(1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]prop-2-ynoic acid
SMILESCC(C)(C)OC(=O)[C@@H]1[C@H](C#CC(=O)O)C1(C)C
InChIInChI=1S/C13H18O4/c1-12(2,3)17-11(16)10-8(13(10,4)5)6-7-9(14)15/h8,10H,1-5H3,(H,14,15)/t8-,10-/m0/s1
InChIKeyGETFATADTOFDQA-WPRPVWTQSA-N
XLogP1.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]prop-2-ynoic acid?
The IUPAC name of 3-[(1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]prop-2-ynoic acid (CID 13093787) is 3-[(1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]prop-2-ynoic acid.
What is the SMILES notation for 3-[(1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]prop-2-ynoic acid?
The canonical SMILES for 3-[(1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]prop-2-ynoic acid is CC(C)(C)OC(=O)[C@@H]1[C@H](C#CC(=O)O)C1(C)C.
What is the InChIKey of 3-[(1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]prop-2-ynoic acid?
The InChIKey is GETFATADTOFDQA-WPRPVWTQSA-N. The full InChI is InChI=1S/C13H18O4/c1-12(2,3)17-11(16)10-8(13(10,4)5)6-7-9(14)15/h8,10H,1-5H3,(H,14,15)/t8-,10-/m0/s1.
What are the key properties of 3-[(1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]prop-2-ynoic acid?
3-[(1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]prop-2-ynoic acid has a molecular weight of 238.28 g/mol, XLogP of 1.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]prop-2-ynoic acid is sourced from PubChem (CID 13093787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).