5-[[2-(3-methylcyclohexyl)ethylamino]methyl]oxolane-2-carboxylic acid

C15H27NO3 — CID 103252796

IUPAC5-[[2-(3-methylcyclohexyl)ethylamino]methyl]oxolane-2-carboxylic acid
SMILESCC1CCCC(CCNCC2CCC(C(=O)O)O2)C1
InChIInChI=1S/C15H27NO3/c1-11-3-2-4-12(9-11)7-8-16-10-13-5-6-14(19-13)15(17)18/h11-14,16H,2-10H2,1H3,(H,17,18)
InChIKeyHHHZDDFMDNYCMN-UHFFFAOYSA-N
MW269.38 g/mol
LogP2.42
Rot. Bonds6

About 5-[[2-(3-methylcyclohexyl)ethylamino]methyl]oxolane-2-carboxylic acid

5-[[2-(3-methylcyclohexyl)ethylamino]methyl]oxolane-2-carboxylic acid (PubChem CID 103252796) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is 5-[[2-(3-methylcyclohexyl)ethylamino]methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-(3-methylcyclohexyl)ethylamino]methyl]oxolane-2-carboxylic acid
PubChem CID103252796
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Name5-[[2-(3-methylcyclohexyl)ethylamino]methyl]oxolane-2-carboxylic acid
SMILESCC1CCCC(CCNCC2CCC(C(=O)O)O2)C1
InChIInChI=1S/C15H27NO3/c1-11-3-2-4-12(9-11)7-8-16-10-13-5-6-14(19-13)15(17)18/h11-14,16H,2-10H2,1H3,(H,17,18)
InChIKeyHHHZDDFMDNYCMN-UHFFFAOYSA-N
XLogP2.42
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,5S)-5-[2-(3-methylcyclohexyl)ethylcarbamoyl]oxolane-2-carboxylic acid
CID 102945305
5-[(cyclohexylmethylamino)methyl]oxolane-2-carboxylic acid
CID 103237849
5-[(3-cyclopropylpropylamino)methyl]oxolane-2-carboxylic acid
CID 103267996
5-[(cyclopropylmethylamino)methyl]oxolane-2-carboxylic acid
CID 103231164
5-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]oxolane-2-carboxylic acid
CID 103239200
5-[[(2-methylcyclopropyl)amino]methyl]oxolane-2-carboxylic acid
CID 103249911
5-[[2-(cyclopropanecarbonylamino)ethylamino]methyl]oxolane-2-carboxylic acid
CID 103265519
5-[(2-methylpropylamino)methyl]oxolane-2-carboxylic acid
CID 103231044
5-[[(4-methylcyclohexyl)amino]methyl]oxolane-2-carboxylic acid
CID 103234012
ethane;N-ethyl-2-[(1S)-3-methylcyclohexyl]ethanamine
CID 145095472
5-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]oxolane-2-carboxylic acid
CID 103237545
5-[[(2-methylcycloheptyl)amino]methyl]oxolane-2-carboxylic acid
CID 103254958

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3-methylcyclohexyl)ethylamino]methyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[[2-(3-methylcyclohexyl)ethylamino]methyl]oxolane-2-carboxylic acid (CID 103252796) is 5-[[2-(3-methylcyclohexyl)ethylamino]methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[[2-(3-methylcyclohexyl)ethylamino]methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[[2-(3-methylcyclohexyl)ethylamino]methyl]oxolane-2-carboxylic acid is CC1CCCC(CCNCC2CCC(C(=O)O)O2)C1.
What is the InChIKey of 5-[[2-(3-methylcyclohexyl)ethylamino]methyl]oxolane-2-carboxylic acid?
The InChIKey is HHHZDDFMDNYCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3/c1-11-3-2-4-12(9-11)7-8-16-10-13-5-6-14(19-13)15(17)18/h11-14,16H,2-10H2,1H3,(H,17,18).
What are the key properties of 5-[[2-(3-methylcyclohexyl)ethylamino]methyl]oxolane-2-carboxylic acid?
5-[[2-(3-methylcyclohexyl)ethylamino]methyl]oxolane-2-carboxylic acid has a molecular weight of 269.38 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3-methylcyclohexyl)ethylamino]methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 103252796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).