but-2-enedioic acid;3'-phenylspiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.1]heptane]-2-amine

C20H24N2O4 — CID 70569241

IUPACbut-2-enedioic acid;3'-phenylspiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.1]heptane]-2-amine
SMILESNC1=NC2(CC1)C1CCC(C1)C2c1ccccc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C16H20N2.C4H4O4/c17-14-8-9-16(18-14)13-7-6-12(10-13)15(16)11-4-2-1-3-5-11;5-3(6)1-2-4(7)8/h1-5,12-13,15H,6-10H2,(H2,17,18);1-2H,(H,5,6)(H,7,8)
InChIKeyFSBRSHSCLLLXHO-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.80
Rot. Bonds3

About but-2-enedioic acid;3'-phenylspiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.1]heptane]-2-amine

but-2-enedioic acid;3'-phenylspiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.1]heptane]-2-amine (PubChem CID 70569241) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is but-2-enedioic acid;3'-phenylspiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.1]heptane]-2-amine.

Molecular Properties

Compound Namebut-2-enedioic acid;3'-phenylspiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.1]heptane]-2-amine
PubChem CID70569241
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Namebut-2-enedioic acid;3'-phenylspiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.1]heptane]-2-amine
SMILESNC1=NC2(CC1)C1CCC(C1)C2c1ccccc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C16H20N2.C4H4O4/c17-14-8-9-16(18-14)13-7-6-12(10-13)15(16)11-4-2-1-3-5-11;5-3(6)1-2-4(7)8/h1-5,12-13,15H,6-10H2,(H2,17,18);1-2H,(H,5,6)(H,7,8)
InChIKeyFSBRSHSCLLLXHO-UHFFFAOYSA-N
XLogP2.80
TPSA112.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.80
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 but-2-enedioic acid;3'-phenylspiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.1]heptane]-2-amine?
The IUPAC name of but-2-enedioic acid;3'-phenylspiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.1]heptane]-2-amine (CID 70569241) is but-2-enedioic acid;3'-phenylspiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.1]heptane]-2-amine.
What is the SMILES notation for but-2-enedioic acid;3'-phenylspiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.1]heptane]-2-amine?
The canonical SMILES for but-2-enedioic acid;3'-phenylspiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.1]heptane]-2-amine is NC1=NC2(CC1)C1CCC(C1)C2c1ccccc1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;3'-phenylspiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.1]heptane]-2-amine?
The InChIKey is FSBRSHSCLLLXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2.C4H4O4/c17-14-8-9-16(18-14)13-7-6-12(10-13)15(16)11-4-2-1-3-5-11;5-3(6)1-2-4(7)8/h1-5,12-13,15H,6-10H2,(H2,17,18);1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;3'-phenylspiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.1]heptane]-2-amine?
but-2-enedioic acid;3'-phenylspiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.1]heptane]-2-amine has a molecular weight of 356.42 g/mol, XLogP of 2.80, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;3'-phenylspiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.1]heptane]-2-amine is sourced from PubChem (CID 70569241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).