(E)-but-2-enedioic acid;(3S)-N-[(2,3-dimethylphenyl)methyl]-N-propan-2-ylpyrrolidin-3-amine

C20H30N2O4 — CID 69058086

IUPAC(E)-but-2-enedioic acid;(3S)-N-[(2,3-dimethylphenyl)methyl]-N-propan-2-ylpyrrolidin-3-amine
SMILESCc1cccc(CN(C(C)C)[C@H]2CCNC2)c1C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H26N2.C4H4O4/c1-12(2)18(16-8-9-17-10-16)11-15-7-5-6-13(3)14(15)4;5-3(6)1-2-4(7)8/h5-7,12,16-17H,8-11H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t16-;/m0./s1
InChIKeyUFRZTJNUIUYYJE-SBWPJONASA-N
MW362.47 g/mol
LogP2.59
Rot. Bonds6

About (E)-but-2-enedioic acid;(3S)-N-[(2,3-dimethylphenyl)methyl]-N-propan-2-ylpyrrolidin-3-amine

(E)-but-2-enedioic acid;(3S)-N-[(2,3-dimethylphenyl)methyl]-N-propan-2-ylpyrrolidin-3-amine (PubChem CID 69058086) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(3S)-N-[(2,3-dimethylphenyl)methyl]-N-propan-2-ylpyrrolidin-3-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;(3S)-N-[(2,3-dimethylphenyl)methyl]-N-propan-2-ylpyrrolidin-3-amine
PubChem CID69058086
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Name(E)-but-2-enedioic acid;(3S)-N-[(2,3-dimethylphenyl)methyl]-N-propan-2-ylpyrrolidin-3-amine
SMILESCc1cccc(CN(C(C)C)[C@H]2CCNC2)c1C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H26N2.C4H4O4/c1-12(2)18(16-8-9-17-10-16)11-15-7-5-6-13(3)14(15)4;5-3(6)1-2-4(7)8/h5-7,12,16-17H,8-11H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t16-;/m0./s1
InChIKeyUFRZTJNUIUYYJE-SBWPJONASA-N
XLogP2.59
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.59
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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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;(3S)-N-[(2,3-dimethylphenyl)methyl]-N-propan-2-ylpyrrolidin-3-amine?
The IUPAC name of (E)-but-2-enedioic acid;(3S)-N-[(2,3-dimethylphenyl)methyl]-N-propan-2-ylpyrrolidin-3-amine (CID 69058086) is (E)-but-2-enedioic acid;(3S)-N-[(2,3-dimethylphenyl)methyl]-N-propan-2-ylpyrrolidin-3-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;(3S)-N-[(2,3-dimethylphenyl)methyl]-N-propan-2-ylpyrrolidin-3-amine?
The canonical SMILES for (E)-but-2-enedioic acid;(3S)-N-[(2,3-dimethylphenyl)methyl]-N-propan-2-ylpyrrolidin-3-amine is Cc1cccc(CN(C(C)C)[C@H]2CCNC2)c1C.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;(3S)-N-[(2,3-dimethylphenyl)methyl]-N-propan-2-ylpyrrolidin-3-amine?
The InChIKey is UFRZTJNUIUYYJE-SBWPJONASA-N. The full InChI is InChI=1S/C16H26N2.C4H4O4/c1-12(2)18(16-8-9-17-10-16)11-15-7-5-6-13(3)14(15)4;5-3(6)1-2-4(7)8/h5-7,12,16-17H,8-11H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t16-;/m0./s1.
What are the key properties of (E)-but-2-enedioic acid;(3S)-N-[(2,3-dimethylphenyl)methyl]-N-propan-2-ylpyrrolidin-3-amine?
(E)-but-2-enedioic acid;(3S)-N-[(2,3-dimethylphenyl)methyl]-N-propan-2-ylpyrrolidin-3-amine has a molecular weight of 362.47 g/mol, XLogP of 2.59, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;(3S)-N-[(2,3-dimethylphenyl)methyl]-N-propan-2-ylpyrrolidin-3-amine is sourced from PubChem (CID 69058086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).