(2Z,4R,5S)-4,5-dimethyl-3-[(2R)-2-methylpyrrolidin-1-yl]hepta-2,6-dienoic acid

C14H23NO2 — CID 11948265

IUPAC(2Z,4R,5S)-4,5-dimethyl-3-[(2R)-2-methylpyrrolidin-1-yl]hepta-2,6-dienoic acid
SMILESC=C[C@H](C)[C@@H](C)/C(=C/C(=O)O)N1CCC[C@H]1C
InChIInChI=1S/C14H23NO2/c1-5-10(2)12(4)13(9-14(16)17)15-8-6-7-11(15)3/h5,9-12H,1,6-8H2,2-4H3,(H,16,17)/b13-9-/t10-,11+,12+/m0/s1
InChIKeyLFJCTHYBSJIKJL-KNGSCNOGSA-N
MW237.34 g/mol
LogP2.90
Rot. Bonds5

About (2Z,4R,5S)-4,5-dimethyl-3-[(2R)-2-methylpyrrolidin-1-yl]hepta-2,6-dienoic acid

(2Z,4R,5S)-4,5-dimethyl-3-[(2R)-2-methylpyrrolidin-1-yl]hepta-2,6-dienoic acid (PubChem CID 11948265) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is (2Z,4R,5S)-4,5-dimethyl-3-[(2R)-2-methylpyrrolidin-1-yl]hepta-2,6-dienoic acid.

Molecular Properties

Compound Name(2Z,4R,5S)-4,5-dimethyl-3-[(2R)-2-methylpyrrolidin-1-yl]hepta-2,6-dienoic acid
PubChem CID11948265
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name(2Z,4R,5S)-4,5-dimethyl-3-[(2R)-2-methylpyrrolidin-1-yl]hepta-2,6-dienoic acid
SMILESC=C[C@H](C)[C@@H](C)/C(=C/C(=O)O)N1CCC[C@H]1C
InChIInChI=1S/C14H23NO2/c1-5-10(2)12(4)13(9-14(16)17)15-8-6-7-11(15)3/h5,9-12H,1,6-8H2,2-4H3,(H,16,17)/b13-9-/t10-,11+,12+/m0/s1
InChIKeyLFJCTHYBSJIKJL-KNGSCNOGSA-N
XLogP2.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2Z,4R,5S)-4,5-dimethyl-3-[(2R)-2-methylpyrrolidin-1-yl]hepta-2,6-dienoic acid with MolForge

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Related Compounds

(2Z,5R)-5-methyl-3-[(2R)-2-methylpyrrolidin-1-yl]hepta-2,6-dienoic acid
CID 11948207
(2S)-2,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one
CID 142133713
2-[ethenyl(methyl)amino]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one
CID 170955387
propan-2-yl 2-methylpyrrolidine-1-carboxylate
CID 58164988
(2S,3S)-2,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]pentan-1-one
CID 58185317
2-hydroxy-1-(2-methylpiperidin-1-yl)propan-1-one
CID 86060636
2-ethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one
CID 110728155
methane;1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 166466257
[(2R)-1-[(2S)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl] carbamate
CID 175179046
(2S)-2-[(2-methylpyrrolidine-1-carbonyl)amino]propanoic acid
CID 61207464
2-methyl-1-(2-methylpyrrolidin-1-yl)-3-pent-4-enoxypropan-1-one
CID 143960585
2-methyl-1-[(2S)-2-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 89291831

Frequently Asked Questions

What is the IUPAC name of (2Z,4R,5S)-4,5-dimethyl-3-[(2R)-2-methylpyrrolidin-1-yl]hepta-2,6-dienoic acid?
The IUPAC name of (2Z,4R,5S)-4,5-dimethyl-3-[(2R)-2-methylpyrrolidin-1-yl]hepta-2,6-dienoic acid (CID 11948265) is (2Z,4R,5S)-4,5-dimethyl-3-[(2R)-2-methylpyrrolidin-1-yl]hepta-2,6-dienoic acid.
What is the SMILES notation for (2Z,4R,5S)-4,5-dimethyl-3-[(2R)-2-methylpyrrolidin-1-yl]hepta-2,6-dienoic acid?
The canonical SMILES for (2Z,4R,5S)-4,5-dimethyl-3-[(2R)-2-methylpyrrolidin-1-yl]hepta-2,6-dienoic acid is C=C[C@H](C)[C@@H](C)/C(=C/C(=O)O)N1CCC[C@H]1C.
What is the InChIKey of (2Z,4R,5S)-4,5-dimethyl-3-[(2R)-2-methylpyrrolidin-1-yl]hepta-2,6-dienoic acid?
The InChIKey is LFJCTHYBSJIKJL-KNGSCNOGSA-N. The full InChI is InChI=1S/C14H23NO2/c1-5-10(2)12(4)13(9-14(16)17)15-8-6-7-11(15)3/h5,9-12H,1,6-8H2,2-4H3,(H,16,17)/b13-9-/t10-,11+,12+/m0/s1.
What are the key properties of (2Z,4R,5S)-4,5-dimethyl-3-[(2R)-2-methylpyrrolidin-1-yl]hepta-2,6-dienoic acid?
(2Z,4R,5S)-4,5-dimethyl-3-[(2R)-2-methylpyrrolidin-1-yl]hepta-2,6-dienoic acid has a molecular weight of 237.34 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4R,5S)-4,5-dimethyl-3-[(2R)-2-methylpyrrolidin-1-yl]hepta-2,6-dienoic acid is sourced from PubChem (CID 11948265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).