[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]methyl 3-aminopropanoate

C18H27NO3 — CID 174823269

IUPAC[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]methyl 3-aminopropanoate
SMILESCC(C)c1cccc(C(C)C2CC2)c1OCOC(=O)CCN
InChIInChI=1S/C18H27NO3/c1-12(2)15-5-4-6-16(13(3)14-7-8-14)18(15)22-11-21-17(20)9-10-19/h4-6,12-14H,7-11,19H2,1-3H3
InChIKeyZZUBRCNVWLJUSU-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.55
Rot. Bonds8

About [2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]methyl 3-aminopropanoate

[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]methyl 3-aminopropanoate (PubChem CID 174823269) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is [2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]methyl 3-aminopropanoate.

Molecular Properties

Compound Name[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]methyl 3-aminopropanoate
PubChem CID174823269
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]methyl 3-aminopropanoate
SMILESCC(C)c1cccc(C(C)C2CC2)c1OCOC(=O)CCN
InChIInChI=1S/C18H27NO3/c1-12(2)15-5-4-6-16(13(3)14-7-8-14)18(15)22-11-21-17(20)9-10-19/h4-6,12-14H,7-11,19H2,1-3H3
InChIKeyZZUBRCNVWLJUSU-UHFFFAOYSA-N
XLogP3.55
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]methyl 3-aminopropanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]methyl 3-aminopropanoate?
The IUPAC name of [2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]methyl 3-aminopropanoate (CID 174823269) is [2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]methyl 3-aminopropanoate.
What is the SMILES notation for [2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]methyl 3-aminopropanoate?
The canonical SMILES for [2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]methyl 3-aminopropanoate is CC(C)c1cccc(C(C)C2CC2)c1OCOC(=O)CCN.
What is the InChIKey of [2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]methyl 3-aminopropanoate?
The InChIKey is ZZUBRCNVWLJUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-12(2)15-5-4-6-16(13(3)14-7-8-14)18(15)22-11-21-17(20)9-10-19/h4-6,12-14H,7-11,19H2,1-3H3.
What are the key properties of [2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]methyl 3-aminopropanoate?
[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]methyl 3-aminopropanoate has a molecular weight of 305.42 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]methyl 3-aminopropanoate is sourced from PubChem (CID 174823269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).