(Z)-3-methyl-2-[2-[(2S)-1-methylpyrrolidin-2-yl]ethoxymethylamino]dec-4-enoic acid

C19H36N2O3 — CID 143056076

IUPAC(Z)-3-methyl-2-[2-[(2S)-1-methylpyrrolidin-2-yl]ethoxymethylamino]dec-4-enoic acid
SMILESCCCCC/C=C\C(C)C(NCOCC[C@@H]1CCCN1C)C(=O)O
InChIInChI=1S/C19H36N2O3/c1-4-5-6-7-8-10-16(2)18(19(22)23)20-15-24-14-12-17-11-9-13-21(17)3/h8,10,16-18,20H,4-7,9,11-15H2,1-3H3,(H,22,23)/b10-8-/t16?,17-,18?/m0/s1
InChIKeyOTRUPALOZMBBJG-VGSABAFESA-N
MW340.51 g/mol
LogP3.26
Rot. Bonds13

About (Z)-3-methyl-2-[2-[(2S)-1-methylpyrrolidin-2-yl]ethoxymethylamino]dec-4-enoic acid

(Z)-3-methyl-2-[2-[(2S)-1-methylpyrrolidin-2-yl]ethoxymethylamino]dec-4-enoic acid (PubChem CID 143056076) has the molecular formula C19H36N2O3 and a molecular weight of 340.51 g/mol. Its IUPAC name is (Z)-3-methyl-2-[2-[(2S)-1-methylpyrrolidin-2-yl]ethoxymethylamino]dec-4-enoic acid.

Molecular Properties

Compound Name(Z)-3-methyl-2-[2-[(2S)-1-methylpyrrolidin-2-yl]ethoxymethylamino]dec-4-enoic acid
PubChem CID143056076
Molecular FormulaC19H36N2O3
Molecular Weight340.51 g/mol
Exact Mass340.27
IUPAC Name(Z)-3-methyl-2-[2-[(2S)-1-methylpyrrolidin-2-yl]ethoxymethylamino]dec-4-enoic acid
SMILESCCCCC/C=C\C(C)C(NCOCC[C@@H]1CCCN1C)C(=O)O
InChIInChI=1S/C19H36N2O3/c1-4-5-6-7-8-10-16(2)18(19(22)23)20-15-24-14-12-17-11-9-13-21(17)3/h8,10,16-18,20H,4-7,9,11-15H2,1-3H3,(H,22,23)/b10-8-/t16?,17-,18?/m0/s1
InChIKeyOTRUPALOZMBBJG-VGSABAFESA-N
XLogP3.26
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]amino]-3-methyldec-4-enoic acid
CID 143361633
[3-methyl-1-(1-methylpyrrolidin-2-yl)nonacosa-20,23-dien-12-yl] hydrogen carbonate
CID 121330970
2-[(1-methylpyrrolidin-2-yl)methylamino]hexanoic acid
CID 106020216
(2S)-1-methyl-2-(propylperoxymethyl)pyrrolidine;(Z)-octadec-9-enal
CID 156737531
2-(1-methylpiperidin-2-yl)ethyl N-[(Z)-icos-14-en-11-ynyl]-N-[(9Z,12Z)-octadeca-9,12-dienyl]carbamate
CID 155420490
1-methyl-2-tetradecylpyrrolidine
CID 24796983
6-[2-(1-methylpyrrolidin-2-yl)ethylamino]hexyl 2-hexyldecanoate
CID 170743393
N-butyl-N-methylpropanamide;(Z)-2-(hydroxymethylamino)-3-methyldec-4-enoic acid
CID 143352631
N-[2-(1-methylpyrrolidin-2-yl)ethyl]octan-1-amine
CID 166754142
N-methyl-3-[2-(1-methylpyrrolidin-2-yl)ethoxy]propan-1-amine
CID 62459710
(2S,3S)-3-methyl-2-[[(Z)-octadec-9-enyl]amino]pentanoic acid
CID 141489273
2-butyl-1-methylpiperidine;methanesulfonic acid
CID 175583536

Frequently Asked Questions

What is the IUPAC name of (Z)-3-methyl-2-[2-[(2S)-1-methylpyrrolidin-2-yl]ethoxymethylamino]dec-4-enoic acid?
The IUPAC name of (Z)-3-methyl-2-[2-[(2S)-1-methylpyrrolidin-2-yl]ethoxymethylamino]dec-4-enoic acid (CID 143056076) is (Z)-3-methyl-2-[2-[(2S)-1-methylpyrrolidin-2-yl]ethoxymethylamino]dec-4-enoic acid.
What is the SMILES notation for (Z)-3-methyl-2-[2-[(2S)-1-methylpyrrolidin-2-yl]ethoxymethylamino]dec-4-enoic acid?
The canonical SMILES for (Z)-3-methyl-2-[2-[(2S)-1-methylpyrrolidin-2-yl]ethoxymethylamino]dec-4-enoic acid is CCCCC/C=C\C(C)C(NCOCC[C@@H]1CCCN1C)C(=O)O.
What is the InChIKey of (Z)-3-methyl-2-[2-[(2S)-1-methylpyrrolidin-2-yl]ethoxymethylamino]dec-4-enoic acid?
The InChIKey is OTRUPALOZMBBJG-VGSABAFESA-N. The full InChI is InChI=1S/C19H36N2O3/c1-4-5-6-7-8-10-16(2)18(19(22)23)20-15-24-14-12-17-11-9-13-21(17)3/h8,10,16-18,20H,4-7,9,11-15H2,1-3H3,(H,22,23)/b10-8-/t16?,17-,18?/m0/s1.
What are the key properties of (Z)-3-methyl-2-[2-[(2S)-1-methylpyrrolidin-2-yl]ethoxymethylamino]dec-4-enoic acid?
(Z)-3-methyl-2-[2-[(2S)-1-methylpyrrolidin-2-yl]ethoxymethylamino]dec-4-enoic acid has a molecular weight of 340.51 g/mol, XLogP of 3.26, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methyl-2-[2-[(2S)-1-methylpyrrolidin-2-yl]ethoxymethylamino]dec-4-enoic acid is sourced from PubChem (CID 143056076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).