methyl 2-(3-hydroxypropylamino)pent-4-enoate

C9H17NO3 — CID 71447119

IUPACmethyl 2-(3-hydroxypropylamino)pent-4-enoate
SMILESC=CCC(NCCCO)C(=O)OC
InChIInChI=1S/C9H17NO3/c1-3-5-8(9(12)13-2)10-6-4-7-11/h3,8,10-11H,1,4-7H2,2H3
InChIKeyQPZWOTJKMZYMQG-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.08
Rot. Bonds7

About methyl 2-(3-hydroxypropylamino)pent-4-enoate

methyl 2-(3-hydroxypropylamino)pent-4-enoate (PubChem CID 71447119) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is methyl 2-(3-hydroxypropylamino)pent-4-enoate.

Molecular Properties

Compound Namemethyl 2-(3-hydroxypropylamino)pent-4-enoate
PubChem CID71447119
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Namemethyl 2-(3-hydroxypropylamino)pent-4-enoate
SMILESC=CCC(NCCCO)C(=O)OC
InChIInChI=1S/C9H17NO3/c1-3-5-8(9(12)13-2)10-6-4-7-11/h3,8,10-11H,1,4-7H2,2H3
InChIKeyQPZWOTJKMZYMQG-UHFFFAOYSA-N
XLogP0.08
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-hydroxypropylamino)pent-4-enoate?
The IUPAC name of methyl 2-(3-hydroxypropylamino)pent-4-enoate (CID 71447119) is methyl 2-(3-hydroxypropylamino)pent-4-enoate.
What is the SMILES notation for methyl 2-(3-hydroxypropylamino)pent-4-enoate?
The canonical SMILES for methyl 2-(3-hydroxypropylamino)pent-4-enoate is C=CCC(NCCCO)C(=O)OC.
What is the InChIKey of methyl 2-(3-hydroxypropylamino)pent-4-enoate?
The InChIKey is QPZWOTJKMZYMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-3-5-8(9(12)13-2)10-6-4-7-11/h3,8,10-11H,1,4-7H2,2H3.
What are the key properties of methyl 2-(3-hydroxypropylamino)pent-4-enoate?
methyl 2-(3-hydroxypropylamino)pent-4-enoate has a molecular weight of 187.24 g/mol, XLogP of 0.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-hydroxypropylamino)pent-4-enoate is sourced from PubChem (CID 71447119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).