(E)-1-[(2R)-1-[2,2-dimethyl-3-[(E)-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]propyl]pyrrolidin-2-yl]-4-methylpent-1-en-3-one

C23H40N2O2 — CID 146303090

IUPAC(E)-1-[(2R)-1-[2,2-dimethyl-3-[(E)-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]propyl]pyrrolidin-2-yl]-4-methylpent-1-en-3-one
SMILESCC(C)C(=O)/C=C/[C@H]1CCCN1CC(C)(C)COC/C=C/[C@@H]1CCCN1C
InChIInChI=1S/C23H40N2O2/c1-19(2)22(26)13-12-21-10-7-15-25(21)17-23(3,4)18-27-16-8-11-20-9-6-14-24(20)5/h8,11-13,19-21H,6-7,9-10,14-18H2,1-5H3/b11-8+,13-12+/t20-,21+/m0/s1
InChIKeyNRLMHMMVBFAGJY-OXSWUBOPSA-N
MW376.59 g/mol
LogP3.93
Rot. Bonds10

About (E)-1-[(2R)-1-[2,2-dimethyl-3-[(E)-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]propyl]pyrrolidin-2-yl]-4-methylpent-1-en-3-one

(E)-1-[(2R)-1-[2,2-dimethyl-3-[(E)-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]propyl]pyrrolidin-2-yl]-4-methylpent-1-en-3-one (PubChem CID 146303090) has the molecular formula C23H40N2O2 and a molecular weight of 376.59 g/mol. Its IUPAC name is (E)-1-[(2R)-1-[2,2-dimethyl-3-[(E)-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]propyl]pyrrolidin-2-yl]-4-methylpent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-[(2R)-1-[2,2-dimethyl-3-[(E)-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]propyl]pyrrolidin-2-yl]-4-methylpent-1-en-3-one
PubChem CID146303090
Molecular FormulaC23H40N2O2
Molecular Weight376.59 g/mol
Exact Mass376.31
IUPAC Name(E)-1-[(2R)-1-[2,2-dimethyl-3-[(E)-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]propyl]pyrrolidin-2-yl]-4-methylpent-1-en-3-one
SMILESCC(C)C(=O)/C=C/[C@H]1CCCN1CC(C)(C)COC/C=C/[C@@H]1CCCN1C
InChIInChI=1S/C23H40N2O2/c1-19(2)22(26)13-12-21-10-7-15-25(21)17-23(3,4)18-27-16-8-11-20-9-6-14-24(20)5/h8,11-13,19-21H,6-7,9-10,14-18H2,1-5H3/b11-8+,13-12+/t20-,21+/m0/s1
InChIKeyNRLMHMMVBFAGJY-OXSWUBOPSA-N
XLogP3.93
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.59
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-1-[(2R)-1-[2,2-dimethyl-3-[(E)-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]propyl]pyrrolidin-2-yl]-4-methylpent-1-en-3-one?
The IUPAC name of (E)-1-[(2R)-1-[2,2-dimethyl-3-[(E)-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]propyl]pyrrolidin-2-yl]-4-methylpent-1-en-3-one (CID 146303090) is (E)-1-[(2R)-1-[2,2-dimethyl-3-[(E)-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]propyl]pyrrolidin-2-yl]-4-methylpent-1-en-3-one.
What is the SMILES notation for (E)-1-[(2R)-1-[2,2-dimethyl-3-[(E)-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]propyl]pyrrolidin-2-yl]-4-methylpent-1-en-3-one?
The canonical SMILES for (E)-1-[(2R)-1-[2,2-dimethyl-3-[(E)-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]propyl]pyrrolidin-2-yl]-4-methylpent-1-en-3-one is CC(C)C(=O)/C=C/[C@H]1CCCN1CC(C)(C)COC/C=C/[C@@H]1CCCN1C.
What is the InChIKey of (E)-1-[(2R)-1-[2,2-dimethyl-3-[(E)-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]propyl]pyrrolidin-2-yl]-4-methylpent-1-en-3-one?
The InChIKey is NRLMHMMVBFAGJY-OXSWUBOPSA-N. The full InChI is InChI=1S/C23H40N2O2/c1-19(2)22(26)13-12-21-10-7-15-25(21)17-23(3,4)18-27-16-8-11-20-9-6-14-24(20)5/h8,11-13,19-21H,6-7,9-10,14-18H2,1-5H3/b11-8+,13-12+/t20-,21+/m0/s1.
What are the key properties of (E)-1-[(2R)-1-[2,2-dimethyl-3-[(E)-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]propyl]pyrrolidin-2-yl]-4-methylpent-1-en-3-one?
(E)-1-[(2R)-1-[2,2-dimethyl-3-[(E)-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]propyl]pyrrolidin-2-yl]-4-methylpent-1-en-3-one has a molecular weight of 376.59 g/mol, XLogP of 3.93, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2R)-1-[2,2-dimethyl-3-[(E)-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]propyl]pyrrolidin-2-yl]-4-methylpent-1-en-3-one is sourced from PubChem (CID 146303090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).