5-[[(4-methyloxan-4-yl)methylamino]methyl]oxolane-2-carboxylic acid

C13H23NO4 — CID 114126034

IUPAC5-[[(4-methyloxan-4-yl)methylamino]methyl]oxolane-2-carboxylic acid
SMILESCC1(CNCC2CCC(C(=O)O)O2)CCOCC1
InChIInChI=1S/C13H23NO4/c1-13(4-6-17-7-5-13)9-14-8-10-2-3-11(18-10)12(15)16/h10-11,14H,2-9H2,1H3,(H,15,16)
InChIKeyZLAGSIXJEOVQKM-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.02
Rot. Bonds5

About 5-[[(4-methyloxan-4-yl)methylamino]methyl]oxolane-2-carboxylic acid

5-[[(4-methyloxan-4-yl)methylamino]methyl]oxolane-2-carboxylic acid (PubChem CID 114126034) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 5-[[(4-methyloxan-4-yl)methylamino]methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(4-methyloxan-4-yl)methylamino]methyl]oxolane-2-carboxylic acid
PubChem CID114126034
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name5-[[(4-methyloxan-4-yl)methylamino]methyl]oxolane-2-carboxylic acid
SMILESCC1(CNCC2CCC(C(=O)O)O2)CCOCC1
InChIInChI=1S/C13H23NO4/c1-13(4-6-17-7-5-13)9-14-8-10-2-3-11(18-10)12(15)16/h10-11,14H,2-9H2,1H3,(H,15,16)
InChIKeyZLAGSIXJEOVQKM-UHFFFAOYSA-N
XLogP1.02
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(cyclopropylmethylamino)methyl]oxolane-2-carboxylic acid
CID 103231164
5-[[(1-methylcyclohexyl)amino]methyl]oxolane-2-carboxylic acid
CID 103244866
5-[(cyclohexylmethylamino)methyl]oxolane-2-carboxylic acid
CID 103237849
1-(5,5-dimethyloxolan-2-yl)-N-[(4-methyloxan-4-yl)methyl]methanamine
CID 104954515
5-[(2-methylpropylamino)methyl]oxolane-2-carboxylic acid
CID 103231044
5-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]oxolane-2-carboxylic acid
CID 103237545
5-[(2-hydroxypentylamino)methyl]oxolane-2-carboxylic acid
CID 103268448
(2R,5S)-5-[(4-methyloxan-4-yl)carbamoyl]oxolane-2-carboxylic acid
CID 102945713
5-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]oxolane-2-carboxylic acid
CID 103239200
5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]oxolane-2-carboxylic acid
CID 106149085
5-[[(2-methylcyclopropyl)amino]methyl]oxolane-2-carboxylic acid
CID 103249911
5-[[2-(cyclopropanecarbonylamino)ethylamino]methyl]oxolane-2-carboxylic acid
CID 103265519

Frequently Asked Questions

What is the IUPAC name of 5-[[(4-methyloxan-4-yl)methylamino]methyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[[(4-methyloxan-4-yl)methylamino]methyl]oxolane-2-carboxylic acid (CID 114126034) is 5-[[(4-methyloxan-4-yl)methylamino]methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[[(4-methyloxan-4-yl)methylamino]methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[[(4-methyloxan-4-yl)methylamino]methyl]oxolane-2-carboxylic acid is CC1(CNCC2CCC(C(=O)O)O2)CCOCC1.
What is the InChIKey of 5-[[(4-methyloxan-4-yl)methylamino]methyl]oxolane-2-carboxylic acid?
The InChIKey is ZLAGSIXJEOVQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-13(4-6-17-7-5-13)9-14-8-10-2-3-11(18-10)12(15)16/h10-11,14H,2-9H2,1H3,(H,15,16).
What are the key properties of 5-[[(4-methyloxan-4-yl)methylamino]methyl]oxolane-2-carboxylic acid?
5-[[(4-methyloxan-4-yl)methylamino]methyl]oxolane-2-carboxylic acid has a molecular weight of 257.33 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-methyloxan-4-yl)methylamino]methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 114126034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).