(E)-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4-oxobut-2-enoic acid

C10H15NO4 — CID 114628868

IUPAC(E)-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4-oxobut-2-enoic acid
SMILESCC1(C)C(O)CC1NC(=O)/C=C/C(=O)O
InChIInChI=1S/C10H15NO4/c1-10(2)6(5-7(10)12)11-8(13)3-4-9(14)15/h3-4,6-7,12H,5H2,1-2H3,(H,11,13)(H,14,15)/b4-3+
InChIKeyCSPKJFFHOHROSA-ONEGZZNKSA-N
MW213.23 g/mol
LogP-0.10
Rot. Bonds3

About (E)-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4-oxobut-2-enoic acid

(E)-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4-oxobut-2-enoic acid (PubChem CID 114628868) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is (E)-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4-oxobut-2-enoic acid
PubChem CID114628868
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name(E)-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4-oxobut-2-enoic acid
SMILESCC1(C)C(O)CC1NC(=O)/C=C/C(=O)O
InChIInChI=1S/C10H15NO4/c1-10(2)6(5-7(10)12)11-8(13)3-4-9(14)15/h3-4,6-7,12H,5H2,1-2H3,(H,11,13)(H,14,15)/b4-3+
InChIKeyCSPKJFFHOHROSA-ONEGZZNKSA-N
XLogP-0.10
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

N-(3-hydroxy-2,2-dimethylcyclobutyl)prop-2-enamide
CID 114629305
(Z)-4-[(2,2-dimethylthietan-3-yl)amino]-4-oxobut-2-enoic acid
CID 131239479
N-(3-hydroxy-2,2-dimethylcyclobutyl)-1-methylcyclopropane-1-carboxamide
CID 126973302
N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-methylcyclopropane-1-carboxamide
CID 114630806
(E)-3-(3-chloro-4-fluorophenyl)-N-(3-hydroxy-2,2-dimethylcyclobutyl)prop-2-enamide
CID 114630878
5-amino-N-(3-hydroxy-2,2-dimethylcyclobutyl)pentanamide
CID 114629795
4-chloro-N-(3-hydroxy-2,2-dimethylcyclobutyl)butanamide
CID 114629316
2-[2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-2-oxoethoxy]acetic acid
CID 114628859
N-(3-hydroxy-2,2-dimethylcyclobutyl)-3-methylbutanamide
CID 114631068
N-(3-hydroxy-2,2-dimethylcyclobutyl)cyclopent-3-ene-1-carboxamide
CID 114630540
N-(3-hydroxy-2,2-dimethylcyclobutyl)bicyclo[3.1.0]hexane-6-carboxamide
CID 114631386
N-[(1R,3R)-3-hydroxy-2,2-dimethylcyclobutyl]-4-oxocyclohexane-1-carboxamide
CID 129345421

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4-oxobut-2-enoic acid (CID 114628868) is (E)-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4-oxobut-2-enoic acid is CC1(C)C(O)CC1NC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is CSPKJFFHOHROSA-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H15NO4/c1-10(2)6(5-7(10)12)11-8(13)3-4-9(14)15/h3-4,6-7,12H,5H2,1-2H3,(H,11,13)(H,14,15)/b4-3+.
What are the key properties of (E)-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4-oxobut-2-enoic acid?
(E)-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 213.23 g/mol, XLogP of -0.10, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 114628868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).