trans-(1R,3R)-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C13H22N2O4 — CID 51674121

IUPACtrans-(1R,3R)-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@H]1C(=O)N1CCN(CCO)CC1
InChIInChI=1S/C13H22N2O4/c1-13(2)9(10(13)12(18)19)11(17)15-5-3-14(4-6-15)7-8-16/h9-10,16H,3-8H2,1-2H3,(H,18,19)/t9-,10-/m0/s1
InChIKeyAODQYMOBHVHVCZ-UWVGGRQHSA-N
MW270.33 g/mol
LogP-0.52
Rot. Bonds4

About trans-(1R,3R)-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid

trans-(1R,3R)-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 51674121) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is trans-(1R,3R)-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID51674121
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Nametrans-(1R,3R)-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@H]1C(=O)N1CCN(CCO)CC1
InChIInChI=1S/C13H22N2O4/c1-13(2)9(10(13)12(18)19)11(17)15-5-3-14(4-6-15)7-8-16/h9-10,16H,3-8H2,1-2H3,(H,18,19)/t9-,10-/m0/s1
InChIKeyAODQYMOBHVHVCZ-UWVGGRQHSA-N
XLogP-0.52
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dimethyl-3-(4-propylpiperazine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 64837448
3-(4-acetylpiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 25219924
cis-(1R,3S)-3-[4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95390415
3-(3-ethyl-4-methylpiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64836583
cis-(1S,3R)-2,2-dimethyl-3-(4-methylpiperidine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 51674234
cis-(1R,3S)-3-[4-(cyclopropanecarbonyl)-1,4-diazepane-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065845
cis-(1S,3R)-3-(4-carbamoylpiperidine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 51674196
cis-(1R,3S)-3-(4-cyclohexylpiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065833
[4-(2-hydroxyethyl)piperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 43416228
1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 4739629
4-ethyl-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]cyclopentane-1-carboxylic acid
CID 114511446
3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 107214281

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 51674121) is trans-(1R,3R)-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@H]1C(=O)N1CCN(CCO)CC1.
What is the InChIKey of trans-(1R,3R)-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is AODQYMOBHVHVCZ-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-13(2)9(10(13)12(18)19)11(17)15-5-3-14(4-6-15)7-8-16/h9-10,16H,3-8H2,1-2H3,(H,18,19)/t9-,10-/m0/s1.
What are the key properties of trans-(1R,3R)-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1R,3R)-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 270.33 g/mol, XLogP of -0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 51674121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).