3-[ethyl(oxolan-2-ylmethyl)amino]prop-2-enoic acid

C10H17NO3 — CID 79896768

IUPAC3-[ethyl(oxolan-2-ylmethyl)amino]prop-2-enoic acid
SMILESCCN(C=CC(=O)O)CC1CCCO1
InChIInChI=1S/C10H17NO3/c1-2-11(6-5-10(12)13)8-9-4-3-7-14-9/h5-6,9H,2-4,7-8H2,1H3,(H,12,13)
InChIKeySFXDFYTUTFUMLX-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.09
Rot. Bonds5

About 3-[ethyl(oxolan-2-ylmethyl)amino]prop-2-enoic acid

3-[ethyl(oxolan-2-ylmethyl)amino]prop-2-enoic acid (PubChem CID 79896768) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 3-[ethyl(oxolan-2-ylmethyl)amino]prop-2-enoic acid.

Molecular Properties

Compound Name3-[ethyl(oxolan-2-ylmethyl)amino]prop-2-enoic acid
PubChem CID79896768
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name3-[ethyl(oxolan-2-ylmethyl)amino]prop-2-enoic acid
SMILESCCN(C=CC(=O)O)CC1CCCO1
InChIInChI=1S/C10H17NO3/c1-2-11(6-5-10(12)13)8-9-4-3-7-14-9/h5-6,9H,2-4,7-8H2,1H3,(H,12,13)
InChIKeySFXDFYTUTFUMLX-UHFFFAOYSA-N
XLogP1.09
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[ethyl(oxolan-2-ylmethyl)amino]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[ethyl(oxolan-2-ylmethyl)carbamoyl]-methylamino]acetic acid
CID 61439375
methyl(oxolan-2-ylmethyl)carbamic acid
CID 90935828
2-[ethyl(oxolan-2-ylmethyl)amino]pentanoic acid
CID 83041808
2-[methyl-[methyl(oxolan-2-ylmethyl)carbamoyl]amino]acetic acid
CID 61435873
methyl 2-[bis(oxolan-2-ylmethyl)amino]acetate
CID 47039081
2-[ethyl(oxolan-2-ylmethyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103978575
N-ethyl-2,2,2-trifluoro-N-(oxolan-2-ylmethyl)acetamide
CID 62727320
3-(oxolan-2-yl)-2-(oxolan-2-ylmethyl)propanoic acid
CID 14391738
2-[butan-2-yl-[ethyl(oxolan-2-ylmethyl)carbamoyl]amino]acetic acid
CID 61439234
2-acetamido-3-[ethyl(oxolan-2-ylmethyl)amino]propanoic acid
CID 64582510
4-amino-3-[ethyl(oxolan-2-ylmethyl)amino]-N,N-dimethylbutanamide
CID 66432481
2-[2-[ethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104569741

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(oxolan-2-ylmethyl)amino]prop-2-enoic acid?
The IUPAC name of 3-[ethyl(oxolan-2-ylmethyl)amino]prop-2-enoic acid (CID 79896768) is 3-[ethyl(oxolan-2-ylmethyl)amino]prop-2-enoic acid.
What is the SMILES notation for 3-[ethyl(oxolan-2-ylmethyl)amino]prop-2-enoic acid?
The canonical SMILES for 3-[ethyl(oxolan-2-ylmethyl)amino]prop-2-enoic acid is CCN(C=CC(=O)O)CC1CCCO1.
What is the InChIKey of 3-[ethyl(oxolan-2-ylmethyl)amino]prop-2-enoic acid?
The InChIKey is SFXDFYTUTFUMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-2-11(6-5-10(12)13)8-9-4-3-7-14-9/h5-6,9H,2-4,7-8H2,1H3,(H,12,13).
What are the key properties of 3-[ethyl(oxolan-2-ylmethyl)amino]prop-2-enoic acid?
3-[ethyl(oxolan-2-ylmethyl)amino]prop-2-enoic acid has a molecular weight of 199.25 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(oxolan-2-ylmethyl)amino]prop-2-enoic acid is sourced from PubChem (CID 79896768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).