(E)-2-[1-(3,4-dimethyl-2,5-dihydro-1H-pyrrol-2-yl)propan-2-yl]pent-2-enoic acid

C14H23NO2 — CID 69123045

IUPAC(E)-2-[1-(3,4-dimethyl-2,5-dihydro-1H-pyrrol-2-yl)propan-2-yl]pent-2-enoic acid
SMILESCC/C=C(/C(=O)O)C(C)CC1NCC(C)=C1C
InChIInChI=1S/C14H23NO2/c1-5-6-12(14(16)17)9(2)7-13-11(4)10(3)8-15-13/h6,9,13,15H,5,7-8H2,1-4H3,(H,16,17)/b12-6+
InChIKeyPGAWXOPWYRUEQC-WUXMJOGZSA-N
MW237.34 g/mol
LogP2.74
Rot. Bonds5

About (E)-2-[1-(3,4-dimethyl-2,5-dihydro-1H-pyrrol-2-yl)propan-2-yl]pent-2-enoic acid

(E)-2-[1-(3,4-dimethyl-2,5-dihydro-1H-pyrrol-2-yl)propan-2-yl]pent-2-enoic acid (PubChem CID 69123045) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is (E)-2-[1-(3,4-dimethyl-2,5-dihydro-1H-pyrrol-2-yl)propan-2-yl]pent-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[1-(3,4-dimethyl-2,5-dihydro-1H-pyrrol-2-yl)propan-2-yl]pent-2-enoic acid
PubChem CID69123045
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name(E)-2-[1-(3,4-dimethyl-2,5-dihydro-1H-pyrrol-2-yl)propan-2-yl]pent-2-enoic acid
SMILESCC/C=C(/C(=O)O)C(C)CC1NCC(C)=C1C
InChIInChI=1S/C14H23NO2/c1-5-6-12(14(16)17)9(2)7-13-11(4)10(3)8-15-13/h6,9,13,15H,5,7-8H2,1-4H3,(H,16,17)/b12-6+
InChIKeyPGAWXOPWYRUEQC-WUXMJOGZSA-N
XLogP2.74
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[1-(3,4-dimethyl-2,5-dihydro-1H-pyrrol-2-yl)propan-2-yl]pent-2-enoic acid?
The IUPAC name of (E)-2-[1-(3,4-dimethyl-2,5-dihydro-1H-pyrrol-2-yl)propan-2-yl]pent-2-enoic acid (CID 69123045) is (E)-2-[1-(3,4-dimethyl-2,5-dihydro-1H-pyrrol-2-yl)propan-2-yl]pent-2-enoic acid.
What is the SMILES notation for (E)-2-[1-(3,4-dimethyl-2,5-dihydro-1H-pyrrol-2-yl)propan-2-yl]pent-2-enoic acid?
The canonical SMILES for (E)-2-[1-(3,4-dimethyl-2,5-dihydro-1H-pyrrol-2-yl)propan-2-yl]pent-2-enoic acid is CC/C=C(/C(=O)O)C(C)CC1NCC(C)=C1C.
What is the InChIKey of (E)-2-[1-(3,4-dimethyl-2,5-dihydro-1H-pyrrol-2-yl)propan-2-yl]pent-2-enoic acid?
The InChIKey is PGAWXOPWYRUEQC-WUXMJOGZSA-N. The full InChI is InChI=1S/C14H23NO2/c1-5-6-12(14(16)17)9(2)7-13-11(4)10(3)8-15-13/h6,9,13,15H,5,7-8H2,1-4H3,(H,16,17)/b12-6+.
What are the key properties of (E)-2-[1-(3,4-dimethyl-2,5-dihydro-1H-pyrrol-2-yl)propan-2-yl]pent-2-enoic acid?
(E)-2-[1-(3,4-dimethyl-2,5-dihydro-1H-pyrrol-2-yl)propan-2-yl]pent-2-enoic acid has a molecular weight of 237.34 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[1-(3,4-dimethyl-2,5-dihydro-1H-pyrrol-2-yl)propan-2-yl]pent-2-enoic acid is sourced from PubChem (CID 69123045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).