2-[(1-hydroxy-2-methylprop-2-enyl)amino]ethyl propanoate

C9H17NO3 — CID 166676598

IUPAC2-[(1-hydroxy-2-methylprop-2-enyl)amino]ethyl propanoate
SMILESC=C(C)C(O)NCCOC(=O)CC
InChIInChI=1S/C9H17NO3/c1-4-8(11)13-6-5-10-9(12)7(2)3/h9-10,12H,2,4-6H2,1,3H3
InChIKeyBAEZZZAGNHTJJS-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.42
Rot. Bonds6

About 2-[(1-hydroxy-2-methylprop-2-enyl)amino]ethyl propanoate

2-[(1-hydroxy-2-methylprop-2-enyl)amino]ethyl propanoate (PubChem CID 166676598) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 2-[(1-hydroxy-2-methylprop-2-enyl)amino]ethyl propanoate.

Molecular Properties

Compound Name2-[(1-hydroxy-2-methylprop-2-enyl)amino]ethyl propanoate
PubChem CID166676598
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name2-[(1-hydroxy-2-methylprop-2-enyl)amino]ethyl propanoate
SMILESC=C(C)C(O)NCCOC(=O)CC
InChIInChI=1S/C9H17NO3/c1-4-8(11)13-6-5-10-9(12)7(2)3/h9-10,12H,2,4-6H2,1,3H3
InChIKeyBAEZZZAGNHTJJS-UHFFFAOYSA-N
XLogP0.42
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 117720601
CID 117720601
CID 140324948
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CID 145112170
CID 145112170
CID 160339877
CID 160339877
CID 170273664
CID 170273664
CID 170273670
CID 170273670
CID 175305115
CID 175305115
CID 176029422
CID 176029422
CID 176162173
CID 176162173
CID 103230091
CID 103230091
CID 103230106
CID 103230106
CID 103230121
CID 103230121

Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxy-2-methylprop-2-enyl)amino]ethyl propanoate?
The IUPAC name of 2-[(1-hydroxy-2-methylprop-2-enyl)amino]ethyl propanoate (CID 166676598) is 2-[(1-hydroxy-2-methylprop-2-enyl)amino]ethyl propanoate.
What is the SMILES notation for 2-[(1-hydroxy-2-methylprop-2-enyl)amino]ethyl propanoate?
The canonical SMILES for 2-[(1-hydroxy-2-methylprop-2-enyl)amino]ethyl propanoate is C=C(C)C(O)NCCOC(=O)CC.
What is the InChIKey of 2-[(1-hydroxy-2-methylprop-2-enyl)amino]ethyl propanoate?
The InChIKey is BAEZZZAGNHTJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-4-8(11)13-6-5-10-9(12)7(2)3/h9-10,12H,2,4-6H2,1,3H3.
What are the key properties of 2-[(1-hydroxy-2-methylprop-2-enyl)amino]ethyl propanoate?
2-[(1-hydroxy-2-methylprop-2-enyl)amino]ethyl propanoate has a molecular weight of 187.24 g/mol, XLogP of 0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxy-2-methylprop-2-enyl)amino]ethyl propanoate is sourced from PubChem (CID 166676598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).