2-(7-oxabicyclo[4.1.0]heptan-3-ylmethylamino)prop-2-enoic acid

C10H15NO3 — CID 87626588

IUPAC2-(7-oxabicyclo[4.1.0]heptan-3-ylmethylamino)prop-2-enoic acid
SMILESC=C(NCC1CCC2OC2C1)C(=O)O
InChIInChI=1S/C10H15NO3/c1-6(10(12)13)11-5-7-2-3-8-9(4-7)14-8/h7-9,11H,1-5H2,(H,12,13)
InChIKeyJQDTWJSDDIGBTI-UHFFFAOYSA-N
MW197.23 g/mol
LogP0.74
Rot. Bonds4

About 2-(7-oxabicyclo[4.1.0]heptan-3-ylmethylamino)prop-2-enoic acid

2-(7-oxabicyclo[4.1.0]heptan-3-ylmethylamino)prop-2-enoic acid (PubChem CID 87626588) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 2-(7-oxabicyclo[4.1.0]heptan-3-ylmethylamino)prop-2-enoic acid.

Molecular Properties

Compound Name2-(7-oxabicyclo[4.1.0]heptan-3-ylmethylamino)prop-2-enoic acid
PubChem CID87626588
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name2-(7-oxabicyclo[4.1.0]heptan-3-ylmethylamino)prop-2-enoic acid
SMILESC=C(NCC1CCC2OC2C1)C(=O)O
InChIInChI=1S/C10H15NO3/c1-6(10(12)13)11-5-7-2-3-8-9(4-7)14-8/h7-9,11H,1-5H2,(H,12,13)
InChIKeyJQDTWJSDDIGBTI-UHFFFAOYSA-N
XLogP0.74
TPSA61.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hydroxy-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-oxosilane
CID 4166920
1-(7-oxabicyclo[4.1.0]heptan-3-yl)pent-4-ene-2,3-dione
CID 129155339
(Z)-2,3-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)but-2-enedioate
CID 19073318
3-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 87435740
2-(7-oxabicyclo[4.1.0]heptan-1-yl)ethyl N-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)carbamate
CID 18522643
cyclopentane;7-oxabicyclo[4.1.0]heptan-3-ylmethanol
CID 21219626
3-(7-oxabicyclo[4.1.0]heptan-3-yl)-1-[4-[3-(7-oxabicyclo[4.1.0]heptan-3-yl)-2-oxopropanoyl]-7-oxabicyclo[4.1.0]heptan-3-yl]propane-1,2-dione
CID 20707299
hydroxy-tris[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silane
CID 140784911
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-hydroxyacetate
CID 59330504
CID 45052171
CID 45052171
ethyl 2-methylidene-4-(7-oxabicyclo[4.1.0]heptan-3-yl)butanoate
CID 177481429
N-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadecan-17-ylmethyl)prop-2-enamide
CID 140562306

Frequently Asked Questions

What is the IUPAC name of 2-(7-oxabicyclo[4.1.0]heptan-3-ylmethylamino)prop-2-enoic acid?
The IUPAC name of 2-(7-oxabicyclo[4.1.0]heptan-3-ylmethylamino)prop-2-enoic acid (CID 87626588) is 2-(7-oxabicyclo[4.1.0]heptan-3-ylmethylamino)prop-2-enoic acid.
What is the SMILES notation for 2-(7-oxabicyclo[4.1.0]heptan-3-ylmethylamino)prop-2-enoic acid?
The canonical SMILES for 2-(7-oxabicyclo[4.1.0]heptan-3-ylmethylamino)prop-2-enoic acid is C=C(NCC1CCC2OC2C1)C(=O)O.
What is the InChIKey of 2-(7-oxabicyclo[4.1.0]heptan-3-ylmethylamino)prop-2-enoic acid?
The InChIKey is JQDTWJSDDIGBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-6(10(12)13)11-5-7-2-3-8-9(4-7)14-8/h7-9,11H,1-5H2,(H,12,13).
What are the key properties of 2-(7-oxabicyclo[4.1.0]heptan-3-ylmethylamino)prop-2-enoic acid?
2-(7-oxabicyclo[4.1.0]heptan-3-ylmethylamino)prop-2-enoic acid has a molecular weight of 197.23 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-oxabicyclo[4.1.0]heptan-3-ylmethylamino)prop-2-enoic acid is sourced from PubChem (CID 87626588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).