(1S,6R)-6-(piperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid

C12H18N2O3 — CID 34173784

IUPAC(1S,6R)-6-(piperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)N1CCNCC1
InChIInChI=1S/C12H18N2O3/c15-11(14-7-5-13-6-8-14)9-3-1-2-4-10(9)12(16)17/h1-2,9-10,13H,3-8H2,(H,16,17)/t9-,10+/m1/s1
InChIKeyZSEDZMRYJHPJKV-ZJUUUORDSA-N
MW238.29 g/mol
LogP0.09
Rot. Bonds2

About (1S,6R)-6-(piperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-(piperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 34173784) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is (1S,6R)-6-(piperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-(piperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID34173784
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name(1S,6R)-6-(piperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)N1CCNCC1
InChIInChI=1S/C12H18N2O3/c15-11(14-7-5-13-6-8-14)9-3-1-2-4-10(9)12(16)17/h1-2,9-10,13H,3-8H2,(H,16,17)/t9-,10+/m1/s1
InChIKeyZSEDZMRYJHPJKV-ZJUUUORDSA-N
XLogP0.09
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-(3-oxopiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 16774433
cis-(1R,2S)-2-(piperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 42427085
(1R,6R)-6-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 124721960
4-methyl-2-(piperazine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 114390795
6-[3-(hydroxymethyl)azetidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 107214663
(1S,6R)-6-[4-(trifluoromethyl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 104962511
(1S,6S)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 690857
calcium;cyclohex-4-ene-1,2-dicarboxylic acid;hydride
CID 175524215
(2R)-cyclohex-4-ene-1,2-dicarboxylic acid
CID 59116144
(1S,6R)-6-(4-propylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 30074322
(1S,6R)-6-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 27521988
6-(3-aminopyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 62068915

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-(piperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-(piperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid (CID 34173784) is (1S,6R)-6-(piperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-(piperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-(piperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=CC[C@H]1C(=O)N1CCNCC1.
What is the InChIKey of (1S,6R)-6-(piperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is ZSEDZMRYJHPJKV-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H18N2O3/c15-11(14-7-5-13-6-8-14)9-3-1-2-4-10(9)12(16)17/h1-2,9-10,13H,3-8H2,(H,16,17)/t9-,10+/m1/s1.
What are the key properties of (1S,6R)-6-(piperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-(piperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 238.29 g/mol, XLogP of 0.09, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-(piperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 34173784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).