(E)-3-[(3-hydroxycyclobutyl)methylamino]prop-2-enoic acid

C8H13NO3 — CID 103255721

IUPAC(E)-3-[(3-hydroxycyclobutyl)methylamino]prop-2-enoic acid
SMILESO=C(O)/C=C/NCC1CC(O)C1
InChIInChI=1S/C8H13NO3/c10-7-3-6(4-7)5-9-2-1-8(11)12/h1-2,6-7,9-10H,3-5H2,(H,11,12)/b2-1+
InChIKeyPBYLEBCYQAMRGH-OWOJBTEDSA-N
MW171.20 g/mol
LogP-0.05
Rot. Bonds4

About (E)-3-[(3-hydroxycyclobutyl)methylamino]prop-2-enoic acid

(E)-3-[(3-hydroxycyclobutyl)methylamino]prop-2-enoic acid (PubChem CID 103255721) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is (E)-3-[(3-hydroxycyclobutyl)methylamino]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(3-hydroxycyclobutyl)methylamino]prop-2-enoic acid
PubChem CID103255721
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name(E)-3-[(3-hydroxycyclobutyl)methylamino]prop-2-enoic acid
SMILESO=C(O)/C=C/NCC1CC(O)C1
InChIInChI=1S/C8H13NO3/c10-7-3-6(4-7)5-9-2-1-8(11)12/h1-2,6-7,9-10H,3-5H2,(H,11,12)/b2-1+
InChIKeyPBYLEBCYQAMRGH-OWOJBTEDSA-N
XLogP-0.05
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(3-hydroxycyclobutyl)methylamino]prop-2-enoic acid?
The IUPAC name of (E)-3-[(3-hydroxycyclobutyl)methylamino]prop-2-enoic acid (CID 103255721) is (E)-3-[(3-hydroxycyclobutyl)methylamino]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(3-hydroxycyclobutyl)methylamino]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(3-hydroxycyclobutyl)methylamino]prop-2-enoic acid is O=C(O)/C=C/NCC1CC(O)C1.
What is the InChIKey of (E)-3-[(3-hydroxycyclobutyl)methylamino]prop-2-enoic acid?
The InChIKey is PBYLEBCYQAMRGH-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H13NO3/c10-7-3-6(4-7)5-9-2-1-8(11)12/h1-2,6-7,9-10H,3-5H2,(H,11,12)/b2-1+.
What are the key properties of (E)-3-[(3-hydroxycyclobutyl)methylamino]prop-2-enoic acid?
(E)-3-[(3-hydroxycyclobutyl)methylamino]prop-2-enoic acid has a molecular weight of 171.20 g/mol, XLogP of -0.05, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(3-hydroxycyclobutyl)methylamino]prop-2-enoic acid is sourced from PubChem (CID 103255721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).