(E)-4-[[1-(dimethylamino)cyclopentyl]methylcarbamoylamino]-4-oxobut-2-enoic acid

C13H21N3O4 — CID 83121179

IUPAC(E)-4-[[1-(dimethylamino)cyclopentyl]methylcarbamoylamino]-4-oxobut-2-enoic acid
SMILESCN(C)C1(CNC(=O)NC(=O)/C=C/C(=O)O)CCCC1
InChIInChI=1S/C13H21N3O4/c1-16(2)13(7-3-4-8-13)9-14-12(20)15-10(17)5-6-11(18)19/h5-6H,3-4,7-9H2,1-2H3,(H,18,19)(H2,14,15,17,20)/b6-5+
InChIKeyFDKYZEAKARMDFM-AATRIKPKSA-N
MW283.33 g/mol
LogP0.33
Rot. Bonds5

About (E)-4-[[1-(dimethylamino)cyclopentyl]methylcarbamoylamino]-4-oxobut-2-enoic acid

(E)-4-[[1-(dimethylamino)cyclopentyl]methylcarbamoylamino]-4-oxobut-2-enoic acid (PubChem CID 83121179) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is (E)-4-[[1-(dimethylamino)cyclopentyl]methylcarbamoylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[1-(dimethylamino)cyclopentyl]methylcarbamoylamino]-4-oxobut-2-enoic acid
PubChem CID83121179
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name(E)-4-[[1-(dimethylamino)cyclopentyl]methylcarbamoylamino]-4-oxobut-2-enoic acid
SMILESCN(C)C1(CNC(=O)NC(=O)/C=C/C(=O)O)CCCC1
InChIInChI=1S/C13H21N3O4/c1-16(2)13(7-3-4-8-13)9-14-12(20)15-10(17)5-6-11(18)19/h5-6H,3-4,7-9H2,1-2H3,(H,18,19)(H2,14,15,17,20)/b6-5+
InChIKeyFDKYZEAKARMDFM-AATRIKPKSA-N
XLogP0.33
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-(dimethylamino)cyclopentyl]methylcarbamoylamino]acetic acid
CID 83121587
(E)-4-oxo-4-[(1-propan-2-ylcyclopropyl)methylcarbamoylamino]but-2-enoic acid
CID 114114061
(E)-4-[[1-(dimethylamino)cyclobutyl]methylamino]but-2-enoic acid
CID 103268943
6-[[1-(dimethylamino)cyclopentyl]methylamino]-6-oxohexanoic acid
CID 83116908
2-[[[1-(dimethylamino)cyclopentyl]methylcarbamoylamino]methyl]-3-methylbutanoic acid
CID 83113826
2-[[1-(dimethylamino)cyclopentyl]methylcarbamoyl-methylamino]acetic acid
CID 83120548
2-cyclopropyl-2-[[1-(dimethylamino)cyclopentyl]methylcarbamoylamino]acetic acid
CID 83114452
1-[[1-(dimethylamino)cyclobutyl]methyl]-3-propan-2-ylurea
CID 105408997
N-[[1-(dimethylamino)cyclopentyl]methyl]-3-oxobutanamide
CID 83109875
3-[[1-(dimethylamino)cyclopentyl]methyl]-1,1-diethylurea
CID 113223972
1-amino-N-[[1-(dimethylamino)cyclopentyl]methyl]cyclobutane-1-carboxamide
CID 83111018
2-[[1-(dimethylamino)cyclopentyl]methylcarbamoylamino]-2-methylbutanoic acid
CID 83121021

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[1-(dimethylamino)cyclopentyl]methylcarbamoylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[1-(dimethylamino)cyclopentyl]methylcarbamoylamino]-4-oxobut-2-enoic acid (CID 83121179) is (E)-4-[[1-(dimethylamino)cyclopentyl]methylcarbamoylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[1-(dimethylamino)cyclopentyl]methylcarbamoylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[1-(dimethylamino)cyclopentyl]methylcarbamoylamino]-4-oxobut-2-enoic acid is CN(C)C1(CNC(=O)NC(=O)/C=C/C(=O)O)CCCC1.
What is the InChIKey of (E)-4-[[1-(dimethylamino)cyclopentyl]methylcarbamoylamino]-4-oxobut-2-enoic acid?
The InChIKey is FDKYZEAKARMDFM-AATRIKPKSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-16(2)13(7-3-4-8-13)9-14-12(20)15-10(17)5-6-11(18)19/h5-6H,3-4,7-9H2,1-2H3,(H,18,19)(H2,14,15,17,20)/b6-5+.
What are the key properties of (E)-4-[[1-(dimethylamino)cyclopentyl]methylcarbamoylamino]-4-oxobut-2-enoic acid?
(E)-4-[[1-(dimethylamino)cyclopentyl]methylcarbamoylamino]-4-oxobut-2-enoic acid has a molecular weight of 283.33 g/mol, XLogP of 0.33, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[1-(dimethylamino)cyclopentyl]methylcarbamoylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 83121179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).