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

C14H20NO3- — CID 7333962

IUPAC(1S,6R)-6-(4-methylpiperidine-1-carbonyl)cyclohex-3-ene-1-carboxylate
SMILESCC1CCN(C(=O)[C@@H]2CC=CC[C@@H]2C(=O)[O-])CC1
InChIInChI=1S/C14H21NO3/c1-10-6-8-15(9-7-10)13(16)11-4-2-3-5-12(11)14(17)18/h2-3,10-12H,4-9H2,1H3,(H,17,18)/p-1/t11-,12+/m1/s1
InChIKeySQSJYSYQXWXIRV-NEPJUHHUSA-M
MW250.32 g/mol
LogP0.58
Rot. Bonds2

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

(1S,6R)-6-(4-methylpiperidine-1-carbonyl)cyclohex-3-ene-1-carboxylate (PubChem CID 7333962) has the molecular formula C14H20NO3- and a molecular weight of 250.32 g/mol. Its IUPAC name is (1S,6R)-6-(4-methylpiperidine-1-carbonyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1S,6R)-6-(4-methylpiperidine-1-carbonyl)cyclohex-3-ene-1-carboxylate
PubChem CID7333962
Molecular FormulaC14H20NO3-
Molecular Weight250.32 g/mol
Exact Mass250.14
IUPAC Name(1S,6R)-6-(4-methylpiperidine-1-carbonyl)cyclohex-3-ene-1-carboxylate
SMILESCC1CCN(C(=O)[C@@H]2CC=CC[C@@H]2C(=O)[O-])CC1
InChIInChI=1S/C14H21NO3/c1-10-6-8-15(9-7-10)13(16)11-4-2-3-5-12(11)14(17)18/h2-3,10-12H,4-9H2,1H3,(H,17,18)/p-1/t11-,12+/m1/s1
InChIKeySQSJYSYQXWXIRV-NEPJUHHUSA-M
XLogP0.58
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,6R)-6-(4-carbamoylpiperidine-1-carbonyl)cyclohex-3-ene-1-carboxylate
CID 6969863
6-(4-methylpiperazin-4-ium-1-carbonyl)cyclohex-3-ene-1-carboxylate
CID 4744066
(1S,6R)-6-(4-ethoxycarbonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylate
CID 6957686
6-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylate
CID 4739648
(1R,6R)-6-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 124721960
sodium;cyclohex-4-ene-1,2-dicarboxylate;hydron
CID 70591363
(1S,6R)-6-[4-(methoxymethyl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 104962457
[(1R,6R)-6-[(3S,4R)-3,4-dimethylpiperidine-1-carbonyl]cyclohex-3-en-1-yl]-morpholin-4-ylmethanone
CID 129430953
(1S,6R)-6-[4-(trifluoromethyl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 104962511
6-(3-aminopyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 62068915
(4-methylpiperidin-1-yl)-[2-(morpholine-4-carbonyl)cyclopropyl]methanone
CID 109132556
(1S,6R)-6-(piperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 34173784

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-(4-methylpiperidine-1-carbonyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of (1S,6R)-6-(4-methylpiperidine-1-carbonyl)cyclohex-3-ene-1-carboxylate (CID 7333962) is (1S,6R)-6-(4-methylpiperidine-1-carbonyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1S,6R)-6-(4-methylpiperidine-1-carbonyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1S,6R)-6-(4-methylpiperidine-1-carbonyl)cyclohex-3-ene-1-carboxylate is CC1CCN(C(=O)[C@@H]2CC=CC[C@@H]2C(=O)[O-])CC1.
What is the InChIKey of (1S,6R)-6-(4-methylpiperidine-1-carbonyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is SQSJYSYQXWXIRV-NEPJUHHUSA-M. The full InChI is InChI=1S/C14H21NO3/c1-10-6-8-15(9-7-10)13(16)11-4-2-3-5-12(11)14(17)18/h2-3,10-12H,4-9H2,1H3,(H,17,18)/p-1/t11-,12+/m1/s1.
What are the key properties of (1S,6R)-6-(4-methylpiperidine-1-carbonyl)cyclohex-3-ene-1-carboxylate?
(1S,6R)-6-(4-methylpiperidine-1-carbonyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 250.32 g/mol, XLogP of 0.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-(4-methylpiperidine-1-carbonyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7333962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).