(3S)-3-carboxy-2,2-dimethylcyclopropane-1-carboxylate

C7H9O4- — CID 59116134

IUPAC(3S)-3-carboxy-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C(=O)[O-])[C@@H]1C(=O)O
InChIInChI=1S/C7H10O4/c1-7(2)3(5(8)9)4(7)6(10)11/h3-4H,1-2H3,(H,8,9)(H,10,11)/p-1/t3-,4?/m1/s1
InChIKeyMSPJNHHBNOLHOC-SYPWQXSBSA-M
MW157.14 g/mol
LogP-0.91
Rot. Bonds2

About (3S)-3-carboxy-2,2-dimethylcyclopropane-1-carboxylate

(3S)-3-carboxy-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 59116134) has the molecular formula C7H9O4- and a molecular weight of 157.14 g/mol. Its IUPAC name is (3S)-3-carboxy-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(3S)-3-carboxy-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID59116134
Molecular FormulaC7H9O4-
Molecular Weight157.14 g/mol
Exact Mass157.05
IUPAC Name(3S)-3-carboxy-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C(=O)[O-])[C@@H]1C(=O)O
InChIInChI=1S/C7H10O4/c1-7(2)3(5(8)9)4(7)6(10)11/h3-4H,1-2H3,(H,8,9)(H,10,11)/p-1/t3-,4?/m1/s1
InChIKeyMSPJNHHBNOLHOC-SYPWQXSBSA-M
XLogP-0.91
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.14
LogP ≤ 5-0.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

diazanium;3,3-dimethylcyclopropane-1,2-dicarboxylate
CID 118988856
disodium;trans-(1R,3R)-2,2-dimethyl-3-(2-methyl-1-oxidoprop-1-enyl)cyclopropane-1-carboxylate
CID 102246223
cis-(1R,3S)-3-(1-hydroxy-2-methylprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 102246219
cis-(1R,3S)-3-methoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylic acid
CID 13041474
2,2-dimethyl-3-(methylcarbamoyl)cyclopropane-1-carboxylic acid
CID 64835556
cis-(1R,3R)-2,2,3-trimethylcyclopropane-1-carboxylic acid
CID 55301010
trans-(1S,3R)-2,2,3-trimethylcyclopropane-1-carboxylic acid
CID 70465845
(3-carboxyoxy-2,2-dimethylcyclopropyl) hydrogen carbonate;3,3-dimethylcyclopropane-1,2-dicarboxylic acid
CID 70525021
sodium 3-(carboxymethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 170695891
trans-(1R,3S)-3-cyano-2,2-dimethylcyclopropane-1-carboxylic acid
CID 89186244
cis-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropane-1-carboxylic acid
CID 13041627
propan-2-amine;(3R)-2,2,3-trimethylcyclopropane-1-carboxylic acid
CID 54020889

Frequently Asked Questions

What is the IUPAC name of (3S)-3-carboxy-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of (3S)-3-carboxy-2,2-dimethylcyclopropane-1-carboxylate (CID 59116134) is (3S)-3-carboxy-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for (3S)-3-carboxy-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for (3S)-3-carboxy-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)C(C(=O)[O-])[C@@H]1C(=O)O.
What is the InChIKey of (3S)-3-carboxy-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is MSPJNHHBNOLHOC-SYPWQXSBSA-M. The full InChI is InChI=1S/C7H10O4/c1-7(2)3(5(8)9)4(7)6(10)11/h3-4H,1-2H3,(H,8,9)(H,10,11)/p-1/t3-,4?/m1/s1.
What are the key properties of (3S)-3-carboxy-2,2-dimethylcyclopropane-1-carboxylate?
(3S)-3-carboxy-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 157.14 g/mol, XLogP of -0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-carboxy-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 59116134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).