(E)-4-[(2-cyclobutyl-2-methylpropyl)amino]-4-oxobut-2-enoic acid

C12H19NO3 — CID 115177367

IUPAC(E)-4-[(2-cyclobutyl-2-methylpropyl)amino]-4-oxobut-2-enoic acid
SMILESCC(C)(CNC(=O)/C=C/C(=O)O)C1CCC1
InChIInChI=1S/C12H19NO3/c1-12(2,9-4-3-5-9)8-13-10(14)6-7-11(15)16/h6-7,9H,3-5,8H2,1-2H3,(H,13,14)(H,15,16)/b7-6+
InChIKeyFANYWTXQBNUHNB-VOTSOKGWSA-N
MW225.29 g/mol
LogP1.57
Rot. Bonds5

About (E)-4-[(2-cyclobutyl-2-methylpropyl)amino]-4-oxobut-2-enoic acid

(E)-4-[(2-cyclobutyl-2-methylpropyl)amino]-4-oxobut-2-enoic acid (PubChem CID 115177367) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is (E)-4-[(2-cyclobutyl-2-methylpropyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(2-cyclobutyl-2-methylpropyl)amino]-4-oxobut-2-enoic acid
PubChem CID115177367
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name(E)-4-[(2-cyclobutyl-2-methylpropyl)amino]-4-oxobut-2-enoic acid
SMILESCC(C)(CNC(=O)/C=C/C(=O)O)C1CCC1
InChIInChI=1S/C12H19NO3/c1-12(2,9-4-3-5-9)8-13-10(14)6-7-11(15)16/h6-7,9H,3-5,8H2,1-2H3,(H,13,14)(H,15,16)/b7-6+
InChIKeyFANYWTXQBNUHNB-VOTSOKGWSA-N
XLogP1.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyclobutyl-2-methylpropyl)-2-sulfanylacetamide
CID 115167608
N-(2-cyclobutyl-2-methylpropyl)-1-(hydroxymethyl)cyclopropane-1-carboxamide
CID 115182505
4-[(2-cyclopentyl-2-methylpropyl)amino]-2,2-dimethyl-4-oxobutanoic acid
CID 115165302
N-(2-cyclopentyl-2-methylpropyl)-3-hydroxypropanamide
CID 115139545
1-[(2-cyclobutyl-2-methylpropyl)amino]propan-2-one
CID 115235348
3-amino-N-(2-cyclopentyl-2-methylpropyl)propanamide
CID 115153176
4-[(2-hydroxycyclopentyl)methylamino]-4-oxobut-2-enoic acid
CID 77125132
N-(2-cyclohexyl-2-methylpropyl)-4-(methylamino)butanamide
CID 115155864
1-cyano-N-(2-cyclobutyl-2-methylpropyl)cyclopropane-1-carboxamide
CID 115181795
2-cyclobutyl-N-(hydrazinylmethyl)-2-methylpropan-1-amine
CID 115261517
3-amino-N-(2-cyclopentyl-2-methylpropyl)butanamide
CID 115154472
1-[(2-cyclobutyl-2-methylpropyl)carbamoyl]piperidine-3-carboxylic acid
CID 122016418

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(2-cyclobutyl-2-methylpropyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(2-cyclobutyl-2-methylpropyl)amino]-4-oxobut-2-enoic acid (CID 115177367) is (E)-4-[(2-cyclobutyl-2-methylpropyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(2-cyclobutyl-2-methylpropyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(2-cyclobutyl-2-methylpropyl)amino]-4-oxobut-2-enoic acid is CC(C)(CNC(=O)/C=C/C(=O)O)C1CCC1.
What is the InChIKey of (E)-4-[(2-cyclobutyl-2-methylpropyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is FANYWTXQBNUHNB-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H19NO3/c1-12(2,9-4-3-5-9)8-13-10(14)6-7-11(15)16/h6-7,9H,3-5,8H2,1-2H3,(H,13,14)(H,15,16)/b7-6+.
What are the key properties of (E)-4-[(2-cyclobutyl-2-methylpropyl)amino]-4-oxobut-2-enoic acid?
(E)-4-[(2-cyclobutyl-2-methylpropyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 225.29 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2-cyclobutyl-2-methylpropyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 115177367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).