cis-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropane-1-carboxylic acid

C11H18O4 — CID 13041627

IUPACcis-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)[C@H]1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C11H18O4/c1-10(2,3)15-9(14)7-6(8(12)13)11(7,4)5/h6-7H,1-5H3,(H,12,13)/t6-,7+/m0/s1
InChIKeyZMRUBTHTKGPVHS-NKWVEPMBSA-N
MW214.26 g/mol
LogP1.68
Rot. Bonds2

About cis-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropane-1-carboxylic acid

cis-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropane-1-carboxylic acid (PubChem CID 13041627) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is cis-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropane-1-carboxylic acid
PubChem CID13041627
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namecis-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)[C@H]1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C11H18O4/c1-10(2,3)15-9(14)7-6(8(12)13)11(7,4)5/h6-7H,1-5H3,(H,12,13)/t6-,7+/m0/s1
InChIKeyZMRUBTHTKGPVHS-NKWVEPMBSA-N
XLogP1.68
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-O-tert-butyl 1-O-methyl 3,3-dimethylcyclopropane-1,2-dicarboxylate
CID 13041622
cis-(1R,3S)-3-methoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylic acid
CID 13041474
3-[(1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]prop-2-ynoic acid
CID 13093787
tert-butyl 3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 23073800
tert-butyl 3-acetyloxy-2,2-dimethylcyclopropane-1-carboxylate
CID 139889585
tert-butyl 2,2-dimethyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylate
CID 11521335
2,2-dimethyl-3-propoxycarbonylcyclopropane-1-carboxylic acid
CID 90905130
trans-(1R,3R)-3-(2-hydroperoxy-2-methylpropanoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 102246226
1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 175904413
tert-butyl 2,2-dimethyl-3-(propanoyloxymethyl)cyclopropane-1-carboxylate
CID 67120937
cis-tert-butyl (1S,3R)-2,2-dichloro-3-methylcyclopropane-1-carboxylate
CID 102246878
(4R,5R)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxolane-4-carboxylic acid
CID 122670301

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropane-1-carboxylic acid (CID 13041627) is cis-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropane-1-carboxylic acid is CC(C)(C)OC(=O)[C@H]1[C@@H](C(=O)O)C1(C)C.
What is the InChIKey of cis-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is ZMRUBTHTKGPVHS-NKWVEPMBSA-N. The full InChI is InChI=1S/C11H18O4/c1-10(2,3)15-9(14)7-6(8(12)13)11(7,4)5/h6-7H,1-5H3,(H,12,13)/t6-,7+/m0/s1.
What are the key properties of cis-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropane-1-carboxylic acid?
cis-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 214.26 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 13041627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).