1-aminopropyl 2-(hydroxymethyl)prop-2-enoate

C7H13NO3 — CID 141415033

IUPAC1-aminopropyl 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OC(N)CC
InChIInChI=1S/C7H13NO3/c1-3-6(8)11-7(10)5(2)4-9/h6,9H,2-4,8H2,1H3
InChIKeyKQOCXGLRVIOKFP-UHFFFAOYSA-N
MW159.18 g/mol
LogP-0.23
Rot. Bonds4

About 1-aminopropyl 2-(hydroxymethyl)prop-2-enoate

1-aminopropyl 2-(hydroxymethyl)prop-2-enoate (PubChem CID 141415033) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is 1-aminopropyl 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name1-aminopropyl 2-(hydroxymethyl)prop-2-enoate
PubChem CID141415033
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Name1-aminopropyl 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OC(N)CC
InChIInChI=1S/C7H13NO3/c1-3-6(8)11-7(10)5(2)4-9/h6,9H,2-4,8H2,1H3
InChIKeyKQOCXGLRVIOKFP-UHFFFAOYSA-N
XLogP-0.23
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-aminopropyl 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of 1-aminopropyl 2-(hydroxymethyl)prop-2-enoate (CID 141415033) is 1-aminopropyl 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for 1-aminopropyl 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for 1-aminopropyl 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OC(N)CC.
What is the InChIKey of 1-aminopropyl 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is KQOCXGLRVIOKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-3-6(8)11-7(10)5(2)4-9/h6,9H,2-4,8H2,1H3.
What are the key properties of 1-aminopropyl 2-(hydroxymethyl)prop-2-enoate?
1-aminopropyl 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 159.18 g/mol, XLogP of -0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminopropyl 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 141415033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).