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

C12H21NO3 — CID 103267996

IUPAC5-[(3-cyclopropylpropylamino)methyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(CNCCCC2CC2)O1
InChIInChI=1S/C12H21NO3/c14-12(15)11-6-5-10(16-11)8-13-7-1-2-9-3-4-9/h9-11,13H,1-8H2,(H,14,15)
InChIKeyTXJDZKMDOBTGFM-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.40
Rot. Bonds7

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

5-[(3-cyclopropylpropylamino)methyl]oxolane-2-carboxylic acid (PubChem CID 103267996) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 5-[(3-cyclopropylpropylamino)methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-cyclopropylpropylamino)methyl]oxolane-2-carboxylic acid
PubChem CID103267996
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name5-[(3-cyclopropylpropylamino)methyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(CNCCCC2CC2)O1
InChIInChI=1S/C12H21NO3/c14-12(15)11-6-5-10(16-11)8-13-7-1-2-9-3-4-9/h9-11,13H,1-8H2,(H,14,15)
InChIKeyTXJDZKMDOBTGFM-UHFFFAOYSA-N
XLogP1.40
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.40
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

5-[(cyclopropylmethylamino)methyl]oxolane-2-carboxylic acid
CID 103231164
5-[(cyclohexylmethylamino)methyl]oxolane-2-carboxylic acid
CID 103237849
5-[[2-(cyclopropanecarbonylamino)ethylamino]methyl]oxolane-2-carboxylic acid
CID 103265519
5-[[2-(3-methylcyclohexyl)ethylamino]methyl]oxolane-2-carboxylic acid
CID 103252796
(2R,5S)-5-(3-cyclopentylpropylcarbamoyl)oxolane-2-carboxylic acid
CID 106003701
5-[(2-methylpropylamino)methyl]oxolane-2-carboxylic acid
CID 103231044
5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]oxolane-2-carboxylic acid
CID 106149085
N-(cycloheptylmethyl)-3-cyclopentylpropan-1-amine
CID 106008062
5-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]oxolane-2-carboxylic acid
CID 103237545
5-[(3-methylpentan-3-ylamino)methyl]oxolane-2-carboxylic acid
CID 106330184
(2R,5S)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolane-2-carboxylic acid
CID 96837502
5-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]oxolane-2-carboxylic acid
CID 114186494

Frequently Asked Questions

What is the IUPAC name of 5-[(3-cyclopropylpropylamino)methyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[(3-cyclopropylpropylamino)methyl]oxolane-2-carboxylic acid (CID 103267996) is 5-[(3-cyclopropylpropylamino)methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[(3-cyclopropylpropylamino)methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[(3-cyclopropylpropylamino)methyl]oxolane-2-carboxylic acid is O=C(O)C1CCC(CNCCCC2CC2)O1.
What is the InChIKey of 5-[(3-cyclopropylpropylamino)methyl]oxolane-2-carboxylic acid?
The InChIKey is TXJDZKMDOBTGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c14-12(15)11-6-5-10(16-11)8-13-7-1-2-9-3-4-9/h9-11,13H,1-8H2,(H,14,15).
What are the key properties of 5-[(3-cyclopropylpropylamino)methyl]oxolane-2-carboxylic acid?
5-[(3-cyclopropylpropylamino)methyl]oxolane-2-carboxylic acid has a molecular weight of 227.30 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-cyclopropylpropylamino)methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 103267996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).