cis-(1R,3S)-3-(4-cyclohexylpiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid

C17H28N2O3 — CID 122065833

IUPACcis-(1R,3S)-3-(4-cyclohexylpiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C17H28N2O3/c1-17(2)13(14(17)16(21)22)15(20)19-10-8-18(9-11-19)12-6-4-3-5-7-12/h12-14H,3-11H2,1-2H3,(H,21,22)/t13-,14+/m1/s1
InChIKeyWFOZJNOMFVCHNM-KGLIPLIRSA-N
MW308.42 g/mol
LogP1.82
Rot. Bonds3

About cis-(1R,3S)-3-(4-cyclohexylpiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1R,3S)-3-(4-cyclohexylpiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 122065833) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is cis-(1R,3S)-3-(4-cyclohexylpiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-(4-cyclohexylpiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID122065833
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Namecis-(1R,3S)-3-(4-cyclohexylpiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C17H28N2O3/c1-17(2)13(14(17)16(21)22)15(20)19-10-8-18(9-11-19)12-6-4-3-5-7-12/h12-14H,3-11H2,1-2H3,(H,21,22)/t13-,14+/m1/s1
InChIKeyWFOZJNOMFVCHNM-KGLIPLIRSA-N
XLogP1.82
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-acetylpiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 25219924
cis-(1R,3S)-3-[4-(cyclopropanecarbonyl)-1,4-diazepane-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065845
cis-(1S,3R)-2,2-dimethyl-3-(4-methylpiperidine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 51674234
trans-(1S,3S)-2,2-dimethyl-3-(4-methylpiperidine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 51674236
cis-(1S,3R)-2,2-dimethyl-3-(3-methylazepane-1-carbonyl)cyclopropane-1-carboxylic acid
CID 122066663
cis-(1S,3R)-3-(4-carbamoylpiperidine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 51674196
2,2-dimethyl-3-(1,4-oxazepane-4-carbonyl)cyclopropane-1-carboxylic acid
CID 64834867
cyclobutyl-(4-cycloheptylpiperazin-1-yl)methanone
CID 113074947
cis-(1S,2R)-2-(4-cyclopentylpiperazine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 114092241
[4-(4-cyclopentylpiperazine-1-carbonyl)cyclohexyl]-(4-cyclopentylpiperazin-1-yl)methanone
CID 112815528
trans-(1R,3R)-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 51674121
2,2-dimethyl-3-(4-propylpiperazine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 64837448

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-(4-cyclohexylpiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-(4-cyclohexylpiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 122065833) is cis-(1R,3S)-3-(4-cyclohexylpiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-(4-cyclohexylpiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-(4-cyclohexylpiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)N1CCN(C2CCCCC2)CC1.
What is the InChIKey of cis-(1R,3S)-3-(4-cyclohexylpiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is WFOZJNOMFVCHNM-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-17(2)13(14(17)16(21)22)15(20)19-10-8-18(9-11-19)12-6-4-3-5-7-12/h12-14H,3-11H2,1-2H3,(H,21,22)/t13-,14+/m1/s1.
What are the key properties of cis-(1R,3S)-3-(4-cyclohexylpiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1R,3S)-3-(4-cyclohexylpiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 308.42 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-(4-cyclohexylpiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 122065833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).