(2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2-methyldodecane-1,3-dione

C23H43NO6 — CID 134905469

IUPAC(2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2-methyldodecane-1,3-dione
SMILESCCCCCCCCCC(=O)[C@H](C)C(=O)N1[C@H](COCOC)CC[C@H]1COCOC
InChIInChI=1S/C23H43NO6/c1-5-6-7-8-9-10-11-12-22(25)19(2)23(26)24-20(15-29-17-27-3)13-14-21(24)16-30-18-28-4/h19-21H,5-18H2,1-4H3/t19-,20-,21-/m0/s1
InChIKeyXSCDVBBJNMWYMD-ACRUOGEOSA-N
MW429.60 g/mol
LogP3.93
Rot. Bonds18

About (2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2-methyldodecane-1,3-dione

(2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2-methyldodecane-1,3-dione (PubChem CID 134905469) has the molecular formula C23H43NO6 and a molecular weight of 429.60 g/mol. Its IUPAC name is (2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2-methyldodecane-1,3-dione.

Molecular Properties

Compound Name(2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2-methyldodecane-1,3-dione
PubChem CID134905469
Molecular FormulaC23H43NO6
Molecular Weight429.60 g/mol
Exact Mass429.31
IUPAC Name(2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2-methyldodecane-1,3-dione
SMILESCCCCCCCCCC(=O)[C@H](C)C(=O)N1[C@H](COCOC)CC[C@H]1COCOC
InChIInChI=1S/C23H43NO6/c1-5-6-7-8-9-10-11-12-22(25)19(2)23(26)24-20(15-29-17-27-3)13-14-21(24)16-30-18-28-4/h19-21H,5-18H2,1-4H3/t19-,20-,21-/m0/s1
InChIKeyXSCDVBBJNMWYMD-ACRUOGEOSA-N
XLogP3.93
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.60
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2-methyldodecane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2-methylpentane-1,3-dione
CID 13434695
(2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2,4-dimethylpentane-1,3-dione
CID 13434698
(2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2,4,4-trimethylpentane-1,3-dione
CID 13434701
(4S)-3-[(2R,4S,5R,6R)-5-(methoxymethoxy)-2,4,6-trimethyloctanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 102443691
(2R)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2-methylpentane-1,3-dione
CID 134905113
(2R)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2,4,4-trimethylpentane-1,3-dione
CID 134905393
(2R)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2-methyldodecane-1,3-dione
CID 134905470
(2R)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2,4-dimethylpentane-1,3-dione
CID 134905527
1-[(2S,4R)-2-(methoxymethyl)-4-methylpyrrolidin-1-yl]tridecane-1,12-dione
CID 149098219
1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-10-methylundecane-1,9-dione
CID 169257863
(4S)-3-[(4S,5R,6R)-5-(methoxymethoxy)-2,4,6-trimethyloctanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 101565137
(4S)-3-[(4S,5R,6S)-5-(methoxymethoxy)-2,4,6-trimethyloctanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 101565138

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2-methyldodecane-1,3-dione?
The IUPAC name of (2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2-methyldodecane-1,3-dione (CID 134905469) is (2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2-methyldodecane-1,3-dione.
What is the SMILES notation for (2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2-methyldodecane-1,3-dione?
The canonical SMILES for (2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2-methyldodecane-1,3-dione is CCCCCCCCCC(=O)[C@H](C)C(=O)N1[C@H](COCOC)CC[C@H]1COCOC.
What is the InChIKey of (2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2-methyldodecane-1,3-dione?
The InChIKey is XSCDVBBJNMWYMD-ACRUOGEOSA-N. The full InChI is InChI=1S/C23H43NO6/c1-5-6-7-8-9-10-11-12-22(25)19(2)23(26)24-20(15-29-17-27-3)13-14-21(24)16-30-18-28-4/h19-21H,5-18H2,1-4H3/t19-,20-,21-/m0/s1.
What are the key properties of (2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2-methyldodecane-1,3-dione?
(2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2-methyldodecane-1,3-dione has a molecular weight of 429.60 g/mol, XLogP of 3.93, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2-methyldodecane-1,3-dione is sourced from PubChem (CID 134905469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).