5-[[(4-methylcyclohexyl)amino]methyl]oxolane-2-carboxylic acid

C13H23NO3 — CID 103234012

IUPAC5-[[(4-methylcyclohexyl)amino]methyl]oxolane-2-carboxylic acid
SMILESCC1CCC(NCC2CCC(C(=O)O)O2)CC1
InChIInChI=1S/C13H23NO3/c1-9-2-4-10(5-3-9)14-8-11-6-7-12(17-11)13(15)16/h9-12,14H,2-8H2,1H3,(H,15,16)
InChIKeyKHKNRCBHGKTLEP-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.79
Rot. Bonds4

About 5-[[(4-methylcyclohexyl)amino]methyl]oxolane-2-carboxylic acid

5-[[(4-methylcyclohexyl)amino]methyl]oxolane-2-carboxylic acid (PubChem CID 103234012) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 5-[[(4-methylcyclohexyl)amino]methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(4-methylcyclohexyl)amino]methyl]oxolane-2-carboxylic acid
PubChem CID103234012
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name5-[[(4-methylcyclohexyl)amino]methyl]oxolane-2-carboxylic acid
SMILESCC1CCC(NCC2CCC(C(=O)O)O2)CC1
InChIInChI=1S/C13H23NO3/c1-9-2-4-10(5-3-9)14-8-11-6-7-12(17-11)13(15)16/h9-12,14H,2-8H2,1H3,(H,15,16)
InChIKeyKHKNRCBHGKTLEP-UHFFFAOYSA-N
XLogP1.79
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[(2-methylcyclopropyl)amino]methyl]oxolane-2-carboxylic acid
CID 103249911
5-[[(2-methylcycloheptyl)amino]methyl]oxolane-2-carboxylic acid
CID 103254958
5-[(cyclopropylmethylamino)methyl]oxolane-2-carboxylic acid
CID 103231164
5-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]oxolane-2-carboxylic acid
CID 103237545
5-[(cyclohexylmethylamino)methyl]oxolane-2-carboxylic acid
CID 103237849
5-[(3-methylpentan-3-ylamino)methyl]oxolane-2-carboxylic acid
CID 106330184
5-[(2-methylpropylamino)methyl]oxolane-2-carboxylic acid
CID 103231044
(2S,5R)-5-[(4-methylpiperidin-1-yl)methyl]oxolane-2-carboxylic acid
CID 94390582
4-[[(4-methylcyclohexyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 79532071
5-[(1-cyclopropylethylamino)methyl]oxolane-2-carboxylic acid
CID 103238552
5-[[2-(3-methylcyclohexyl)ethylamino]methyl]oxolane-2-carboxylic acid
CID 103252796
5-[[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]methyl]oxolane-2-carboxylic acid
CID 104959546

Frequently Asked Questions

What is the IUPAC name of 5-[[(4-methylcyclohexyl)amino]methyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[[(4-methylcyclohexyl)amino]methyl]oxolane-2-carboxylic acid (CID 103234012) is 5-[[(4-methylcyclohexyl)amino]methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[[(4-methylcyclohexyl)amino]methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[[(4-methylcyclohexyl)amino]methyl]oxolane-2-carboxylic acid is CC1CCC(NCC2CCC(C(=O)O)O2)CC1.
What is the InChIKey of 5-[[(4-methylcyclohexyl)amino]methyl]oxolane-2-carboxylic acid?
The InChIKey is KHKNRCBHGKTLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-9-2-4-10(5-3-9)14-8-11-6-7-12(17-11)13(15)16/h9-12,14H,2-8H2,1H3,(H,15,16).
What are the key properties of 5-[[(4-methylcyclohexyl)amino]methyl]oxolane-2-carboxylic acid?
5-[[(4-methylcyclohexyl)amino]methyl]oxolane-2-carboxylic acid has a molecular weight of 241.33 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-methylcyclohexyl)amino]methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 103234012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).