(1S,6R)-6-[4-(methoxymethyl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid

C15H23NO4 — CID 104962457

IUPAC(1S,6R)-6-[4-(methoxymethyl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOCC1CCN(C(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)CC1
InChIInChI=1S/C15H23NO4/c1-20-10-11-6-8-16(9-7-11)14(17)12-4-2-3-5-13(12)15(18)19/h2-3,11-13H,4-10H2,1H3,(H,18,19)/t12-,13+/m1/s1
InChIKeyXOZIDNQIDGKXTM-OLZOCXBDSA-N
MW281.35 g/mol
LogP1.54
Rot. Bonds4

About (1S,6R)-6-[4-(methoxymethyl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[4-(methoxymethyl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 104962457) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is (1S,6R)-6-[4-(methoxymethyl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[4-(methoxymethyl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID104962457
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name(1S,6R)-6-[4-(methoxymethyl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOCC1CCN(C(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)CC1
InChIInChI=1S/C15H23NO4/c1-20-10-11-6-8-16(9-7-11)14(17)12-4-2-3-5-13(12)15(18)19/h2-3,11-13H,4-10H2,1H3,(H,18,19)/t12-,13+/m1/s1
InChIKeyXOZIDNQIDGKXTM-OLZOCXBDSA-N
XLogP1.54
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(methoxymethyl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 63971917
[4-(methoxymethyl)piperidin-1-yl]-(2-methylpyrrolidin-3-yl)methanone
CID 79384209
6-(3-aminopyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 62068915
cis-(1S,3R)-3-[3-(methoxymethyl)pyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid
CID 114092440
(1S,6R)-6-[4-(trifluoromethyl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 104962511
6-(3,4-dimethoxypyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 103531258
(1S,6R)-6-(4-propylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 30074322
(1R,6R)-6-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 124721960
(1S,6R)-6-(piperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 34173784
6-[3-(hydroxymethyl)azetidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 107214663
1-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 64599644
[4-(methoxymethyl)piperidin-1-yl]-(6-methylpiperidin-3-yl)methanone
CID 63978051

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[4-(methoxymethyl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[4-(methoxymethyl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid (CID 104962457) is (1S,6R)-6-[4-(methoxymethyl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[4-(methoxymethyl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[4-(methoxymethyl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid is COCC1CCN(C(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)CC1.
What is the InChIKey of (1S,6R)-6-[4-(methoxymethyl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is XOZIDNQIDGKXTM-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H23NO4/c1-20-10-11-6-8-16(9-7-11)14(17)12-4-2-3-5-13(12)15(18)19/h2-3,11-13H,4-10H2,1H3,(H,18,19)/t12-,13+/m1/s1.
What are the key properties of (1S,6R)-6-[4-(methoxymethyl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[4-(methoxymethyl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 281.35 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[4-(methoxymethyl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 104962457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).