cis-(1S,3R)-3-tert-butyl-2,2-dimethylcyclopropane-1-carboxylic acid

C10H18O2 — CID 178202726

IUPACcis-(1S,3R)-3-tert-butyl-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(C)(C)[C@H]1[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C10H18O2/c1-9(2,3)7-6(8(11)12)10(7,4)5/h6-7H,1-5H3,(H,11,12)/t6-,7-/m1/s1
InChIKeyGROBARORJSDUPL-RNFRBKRXSA-N
MW170.25 g/mol
LogP2.39
Rot. Bonds1

About cis-(1S,3R)-3-tert-butyl-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1S,3R)-3-tert-butyl-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 178202726) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is cis-(1S,3R)-3-tert-butyl-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-tert-butyl-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID178202726
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Namecis-(1S,3R)-3-tert-butyl-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(C)(C)[C@H]1[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C10H18O2/c1-9(2,3)7-6(8(11)12)10(7,4)5/h6-7H,1-5H3,(H,11,12)/t6-,7-/m1/s1
InChIKeyGROBARORJSDUPL-RNFRBKRXSA-N
XLogP2.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-tert-butyl-2,2-dimethylcyclopropane-1-carboxamide
CID 119082377
cis-(1R,3R)-2,2,3-trimethylcyclopropane-1-carboxylic acid
CID 55301010
trans-(1S,3R)-2,2,3-trimethylcyclopropane-1-carboxylic acid
CID 70465845
cis-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropane-1-carboxylic acid
CID 13041627
trans-(1R,3R)-3-(2-hydroperoxy-2-methylpropanoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 102246226
(3S)-3-carboxy-2,2-dimethylcyclopropane-1-carboxylate
CID 59116134
1,2-dimethylcyclobutane-1,2,3,4-tetracarboxylic acid
CID 161314023
trans-(1R,3S)-3-(carboxymethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 15559668
cis-(1R,3S)-3-(1-hydroxy-2-methylprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 102246219
trans-(1R,3S)-3-cyano-2,2-dimethylcyclopropane-1-carboxylic acid
CID 89186244
cis-(1R,3S)-3-(dihydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 22817332
cis-(1S,3S)-3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 67120920

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-tert-butyl-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-tert-butyl-2,2-dimethylcyclopropane-1-carboxylic acid (CID 178202726) is cis-(1S,3R)-3-tert-butyl-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-tert-butyl-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-tert-butyl-2,2-dimethylcyclopropane-1-carboxylic acid is CC(C)(C)[C@H]1[C@H](C(=O)O)C1(C)C.
What is the InChIKey of cis-(1S,3R)-3-tert-butyl-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is GROBARORJSDUPL-RNFRBKRXSA-N. The full InChI is InChI=1S/C10H18O2/c1-9(2,3)7-6(8(11)12)10(7,4)5/h6-7H,1-5H3,(H,11,12)/t6-,7-/m1/s1.
What are the key properties of cis-(1S,3R)-3-tert-butyl-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1S,3R)-3-tert-butyl-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 170.25 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-tert-butyl-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 178202726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).