N,N-dimethyl-1-(oxiran-2-yl)methanamine;2-methylidenebutanedioic acid

C10H17NO5 — CID 18955534

IUPACN,N-dimethyl-1-(oxiran-2-yl)methanamine;2-methylidenebutanedioic acid
SMILESC=C(CC(=O)O)C(=O)O.CN(C)CC1CO1
InChIInChI=1S/C5H11NO.C5H6O4/c1-6(2)3-5-4-7-5;1-3(5(8)9)2-4(6)7/h5H,3-4H2,1-2H3;1-2H2,(H,6,7)(H,8,9)
InChIKeyMVVRDCSTGMIABY-UHFFFAOYSA-N
MW231.25 g/mol
LogP0.05
Rot. Bonds5

About N,N-dimethyl-1-(oxiran-2-yl)methanamine;2-methylidenebutanedioic acid

N,N-dimethyl-1-(oxiran-2-yl)methanamine;2-methylidenebutanedioic acid (PubChem CID 18955534) has the molecular formula C10H17NO5 and a molecular weight of 231.25 g/mol. Its IUPAC name is N,N-dimethyl-1-(oxiran-2-yl)methanamine;2-methylidenebutanedioic acid.

Molecular Properties

Compound NameN,N-dimethyl-1-(oxiran-2-yl)methanamine;2-methylidenebutanedioic acid
PubChem CID18955534
Molecular FormulaC10H17NO5
Molecular Weight231.25 g/mol
Exact Mass231.11
IUPAC NameN,N-dimethyl-1-(oxiran-2-yl)methanamine;2-methylidenebutanedioic acid
SMILESC=C(CC(=O)O)C(=O)O.CN(C)CC1CO1
InChIInChI=1S/C5H11NO.C5H6O4/c1-6(2)3-5-4-7-5;1-3(5(8)9)2-4(6)7/h5H,3-4H2,1-2H3;1-2H2,(H,6,7)(H,8,9)
InChIKeyMVVRDCSTGMIABY-UHFFFAOYSA-N
XLogP0.05
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N,N-dimethyl-1-(oxiran-2-yl)methanamine;2-methylidenebutanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-(oxiran-2-yl)methanamine;2-methylidenebutanedioic acid?
The IUPAC name of N,N-dimethyl-1-(oxiran-2-yl)methanamine;2-methylidenebutanedioic acid (CID 18955534) is N,N-dimethyl-1-(oxiran-2-yl)methanamine;2-methylidenebutanedioic acid.
What is the SMILES notation for N,N-dimethyl-1-(oxiran-2-yl)methanamine;2-methylidenebutanedioic acid?
The canonical SMILES for N,N-dimethyl-1-(oxiran-2-yl)methanamine;2-methylidenebutanedioic acid is C=C(CC(=O)O)C(=O)O.CN(C)CC1CO1.
What is the InChIKey of N,N-dimethyl-1-(oxiran-2-yl)methanamine;2-methylidenebutanedioic acid?
The InChIKey is MVVRDCSTGMIABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO.C5H6O4/c1-6(2)3-5-4-7-5;1-3(5(8)9)2-4(6)7/h5H,3-4H2,1-2H3;1-2H2,(H,6,7)(H,8,9).
What are the key properties of N,N-dimethyl-1-(oxiran-2-yl)methanamine;2-methylidenebutanedioic acid?
N,N-dimethyl-1-(oxiran-2-yl)methanamine;2-methylidenebutanedioic acid has a molecular weight of 231.25 g/mol, XLogP of 0.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-(oxiran-2-yl)methanamine;2-methylidenebutanedioic acid is sourced from PubChem (CID 18955534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).