4-[cyclopropyl(furan-2-ylmethyl)amino]but-2-enoic acid

C12H15NO3 — CID 76940913

IUPAC4-[cyclopropyl(furan-2-ylmethyl)amino]but-2-enoic acid
SMILESO=C(O)C=CCN(Cc1ccco1)C1CC1
InChIInChI=1S/C12H15NO3/c14-12(15)4-1-7-13(10-5-6-10)9-11-3-2-8-16-11/h1-4,8,10H,5-7,9H2,(H,14,15)
InChIKeyMKDVZBBQZZZSNU-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.88
Rot. Bonds6

About 4-[cyclopropyl(furan-2-ylmethyl)amino]but-2-enoic acid

4-[cyclopropyl(furan-2-ylmethyl)amino]but-2-enoic acid (PubChem CID 76940913) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 4-[cyclopropyl(furan-2-ylmethyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name4-[cyclopropyl(furan-2-ylmethyl)amino]but-2-enoic acid
PubChem CID76940913
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name4-[cyclopropyl(furan-2-ylmethyl)amino]but-2-enoic acid
SMILESO=C(O)C=CCN(Cc1ccco1)C1CC1
InChIInChI=1S/C12H15NO3/c14-12(15)4-1-7-13(10-5-6-10)9-11-3-2-8-16-11/h1-4,8,10H,5-7,9H2,(H,14,15)
InChIKeyMKDVZBBQZZZSNU-UHFFFAOYSA-N
XLogP1.88
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-4-[cyclopropyl(furan-2-ylmethyl)amino]but-2-enoate
CID 80549181
3-[cyclopropyl(furan-2-ylmethyl)amino]-1-phenylpropan-1-one
CID 62612099
N-benzyl-2-[cyclopropyl(furan-2-ylmethyl)amino]-N-phenylacetamide
CID 34218809
N-cyclopropyl-N-(furan-2-ylmethyl)benzamide
CID 47022966
4-[cyclopropyl(thiophen-3-ylmethyl)amino]but-2-enoic acid
CID 76940728
2-[cyclopropyl(furan-2-ylmethyl)amino]-1-(4-methylphenyl)ethanone
CID 62030869
2-[cyclopropyl(furan-2-ylmethyl)amino]-1-thiophen-2-ylethanone
CID 62029916
(E)-4-[furan-2-ylmethyl(methyl)amino]-4-oxobut-2-enoic acid
CID 39242195
(Z)-4-[furan-2-ylmethyl(methyl)amino]-4-oxobut-2-enoic acid
CID 91989672
4-[[cyclopropyl(furan-2-ylmethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 80728224
4-[cyclopropyl(furan-2-ylmethyl)amino]-2-ethoxybutanoic acid
CID 63074910
2-[cyclopropyl(furan-2-ylmethyl)amino]-3-methylbutanoic acid
CID 55003590

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl(furan-2-ylmethyl)amino]but-2-enoic acid?
The IUPAC name of 4-[cyclopropyl(furan-2-ylmethyl)amino]but-2-enoic acid (CID 76940913) is 4-[cyclopropyl(furan-2-ylmethyl)amino]but-2-enoic acid.
What is the SMILES notation for 4-[cyclopropyl(furan-2-ylmethyl)amino]but-2-enoic acid?
The canonical SMILES for 4-[cyclopropyl(furan-2-ylmethyl)amino]but-2-enoic acid is O=C(O)C=CCN(Cc1ccco1)C1CC1.
What is the InChIKey of 4-[cyclopropyl(furan-2-ylmethyl)amino]but-2-enoic acid?
The InChIKey is MKDVZBBQZZZSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c14-12(15)4-1-7-13(10-5-6-10)9-11-3-2-8-16-11/h1-4,8,10H,5-7,9H2,(H,14,15).
What are the key properties of 4-[cyclopropyl(furan-2-ylmethyl)amino]but-2-enoic acid?
4-[cyclopropyl(furan-2-ylmethyl)amino]but-2-enoic acid has a molecular weight of 221.26 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl(furan-2-ylmethyl)amino]but-2-enoic acid is sourced from PubChem (CID 76940913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).