(1S,6R)-6-[(1-methylpiperidin-3-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

C15H24N2O3 — CID 104962327

IUPAC(1S,6R)-6-[(1-methylpiperidin-3-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCN1CCCC(CNC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)C1
InChIInChI=1S/C15H24N2O3/c1-17-8-4-5-11(10-17)9-16-14(18)12-6-2-3-7-13(12)15(19)20/h2-3,11-13H,4-10H2,1H3,(H,16,18)(H,19,20)/t11?,12-,13+/m1/s1
InChIKeyCJWJZSPLGCSYIN-HDYSRYHKSA-N
MW280.37 g/mol
LogP1.11
Rot. Bonds4

About (1S,6R)-6-[(1-methylpiperidin-3-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[(1-methylpiperidin-3-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 104962327) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is (1S,6R)-6-[(1-methylpiperidin-3-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[(1-methylpiperidin-3-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID104962327
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name(1S,6R)-6-[(1-methylpiperidin-3-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCN1CCCC(CNC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)C1
InChIInChI=1S/C15H24N2O3/c1-17-8-4-5-11(10-17)9-16-14(18)12-6-2-3-7-13(12)15(19)20/h2-3,11-13H,4-10H2,1H3,(H,16,18)(H,19,20)/t11?,12-,13+/m1/s1
InChIKeyCJWJZSPLGCSYIN-HDYSRYHKSA-N
XLogP1.11
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.11
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-methylcyclopentyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 107411349
6-[(3-hydroxycyclopentyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 106120294
(1S,6R)-6-[(2-methyloxolan-3-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 114104801
(1R,6S)-6-(ethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 40538429
(1S,6R)-6-(2-piperidin-1-ylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962309
1-[(1-methylpiperidin-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 55035175
2,2-difluoro-N-[(1-methylpiperidin-3-yl)methyl]acetamide
CID 103515649
2-amino-N-[(1-methylpyrrolidin-3-yl)methyl]cyclopropane-1-carboxamide
CID 114995517
2-[1-[(1-methylpiperidin-3-yl)methylcarbamoyl]piperidin-4-yl]acetic acid
CID 79612545
6-(4-pyrrolidin-1-ylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 82036764
3-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]piperidine-1-carboxamide
CID 116654402
N-[(1-methylpiperidin-3-yl)methyl]-4-oxopentanamide
CID 65419155

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[(1-methylpiperidin-3-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[(1-methylpiperidin-3-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 104962327) is (1S,6R)-6-[(1-methylpiperidin-3-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[(1-methylpiperidin-3-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[(1-methylpiperidin-3-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is CN1CCCC(CNC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)C1.
What is the InChIKey of (1S,6R)-6-[(1-methylpiperidin-3-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is CJWJZSPLGCSYIN-HDYSRYHKSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-17-8-4-5-11(10-17)9-16-14(18)12-6-2-3-7-13(12)15(19)20/h2-3,11-13H,4-10H2,1H3,(H,16,18)(H,19,20)/t11?,12-,13+/m1/s1.
What are the key properties of (1S,6R)-6-[(1-methylpiperidin-3-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[(1-methylpiperidin-3-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 280.37 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[(1-methylpiperidin-3-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 104962327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).