(1S,6R)-6-(4-ethoxycarbonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylate

C15H21N2O5- — CID 6957686

IUPAC(1S,6R)-6-(4-ethoxycarbonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@@H]2CC=CC[C@@H]2C(=O)[O-])CC1
InChIInChI=1S/C15H22N2O5/c1-2-22-15(21)17-9-7-16(8-10-17)13(18)11-5-3-4-6-12(11)14(19)20/h3-4,11-12H,2,5-10H2,1H3,(H,19,20)/p-1/t11-,12+/m1/s1
InChIKeyNKDQVIWRNQEBNL-NEPJUHHUSA-M
MW309.34 g/mol
LogP-0.38
Rot. Bonds3

About (1S,6R)-6-(4-ethoxycarbonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylate

(1S,6R)-6-(4-ethoxycarbonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylate (PubChem CID 6957686) has the molecular formula C15H21N2O5- and a molecular weight of 309.34 g/mol. Its IUPAC name is (1S,6R)-6-(4-ethoxycarbonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1S,6R)-6-(4-ethoxycarbonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylate
PubChem CID6957686
Molecular FormulaC15H21N2O5-
Molecular Weight309.34 g/mol
Exact Mass309.15
IUPAC Name(1S,6R)-6-(4-ethoxycarbonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@@H]2CC=CC[C@@H]2C(=O)[O-])CC1
InChIInChI=1S/C15H22N2O5/c1-2-22-15(21)17-9-7-16(8-10-17)13(18)11-5-3-4-6-12(11)14(19)20/h3-4,11-12H,2,5-10H2,1H3,(H,19,20)/p-1/t11-,12+/m1/s1
InChIKeyNKDQVIWRNQEBNL-NEPJUHHUSA-M
XLogP-0.38
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 5-0.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,6R)-6-(4-ethoxycarbonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylate with MolForge

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Related Compounds

(1S,6R)-6-(4-methylpiperidine-1-carbonyl)cyclohex-3-ene-1-carboxylate
CID 7333962
ethyl 4-[(1S)-cyclohex-3-ene-1-carbonyl]piperazine-1-carboxylate
CID 94459894
2-(4-ethoxycarbonylpiperazine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 54918475
ethyl 4-(cyclopropanecarbonyl)piperazine-1-carboxylate
CID 30148055
CID 58731641
CID 58731641
6-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylate
CID 4739648
ethyl 4-(cyclohexanecarbonyl)piperazine-1-carboxylate
CID 750615
ethyl 4-carbamoylpiperazine-1-carboxylate
CID 82076471
ethyl 4-(1-acetylpiperidine-4-carbonyl)piperazine-1-carboxylate
CID 110686039
(1S,6R)-6-(4-propylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 30074322
ethyl azetidine-1-carboxylate
CID 14088501
ethyl 4-[2-(3-methylbutylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate
CID 109138930

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-(4-ethoxycarbonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of (1S,6R)-6-(4-ethoxycarbonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylate (CID 6957686) is (1S,6R)-6-(4-ethoxycarbonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1S,6R)-6-(4-ethoxycarbonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1S,6R)-6-(4-ethoxycarbonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@@H]2CC=CC[C@@H]2C(=O)[O-])CC1.
What is the InChIKey of (1S,6R)-6-(4-ethoxycarbonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is NKDQVIWRNQEBNL-NEPJUHHUSA-M. The full InChI is InChI=1S/C15H22N2O5/c1-2-22-15(21)17-9-7-16(8-10-17)13(18)11-5-3-4-6-12(11)14(19)20/h3-4,11-12H,2,5-10H2,1H3,(H,19,20)/p-1/t11-,12+/m1/s1.
What are the key properties of (1S,6R)-6-(4-ethoxycarbonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylate?
(1S,6R)-6-(4-ethoxycarbonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 309.34 g/mol, XLogP of -0.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-(4-ethoxycarbonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 6957686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).