(2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2,4,4-trimethylpentane-1,3-dione

C18H33NO6 — CID 13434701

IUPAC(2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2,4,4-trimethylpentane-1,3-dione
SMILESCOCOC[C@@H]1CC[C@@H](COCOC)N1C(=O)[C@@H](C)C(=O)C(C)(C)C
InChIInChI=1S/C18H33NO6/c1-13(16(20)18(2,3)4)17(21)19-14(9-24-11-22-5)7-8-15(19)10-25-12-23-6/h13-15H,7-12H2,1-6H3/t13-,14-,15-/m0/s1
InChIKeyWGLFRSHQSJVPOM-KKUMJFAQSA-N
MW359.46 g/mol
LogP1.84
Rot. Bonds10

About (2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2,4,4-trimethylpentane-1,3-dione

(2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2,4,4-trimethylpentane-1,3-dione (PubChem CID 13434701) has the molecular formula C18H33NO6 and a molecular weight of 359.46 g/mol. Its IUPAC name is (2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2,4,4-trimethylpentane-1,3-dione.

Molecular Properties

Compound Name(2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2,4,4-trimethylpentane-1,3-dione
PubChem CID13434701
Molecular FormulaC18H33NO6
Molecular Weight359.46 g/mol
Exact Mass359.23
IUPAC Name(2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2,4,4-trimethylpentane-1,3-dione
SMILESCOCOC[C@@H]1CC[C@@H](COCOC)N1C(=O)[C@@H](C)C(=O)C(C)(C)C
InChIInChI=1S/C18H33NO6/c1-13(16(20)18(2,3)4)17(21)19-14(9-24-11-22-5)7-8-15(19)10-25-12-23-6/h13-15H,7-12H2,1-6H3/t13-,14-,15-/m0/s1
InChIKeyWGLFRSHQSJVPOM-KKUMJFAQSA-N
XLogP1.84
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 51.84
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'}

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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
(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
(2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2-methyldodecane-1,3-dione
CID 134905469
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2,4,4-trimethylpentane-1,3-dione?
The IUPAC name of (2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2,4,4-trimethylpentane-1,3-dione (CID 13434701) is (2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2,4,4-trimethylpentane-1,3-dione.
What is the SMILES notation for (2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2,4,4-trimethylpentane-1,3-dione?
The canonical SMILES for (2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2,4,4-trimethylpentane-1,3-dione is COCOC[C@@H]1CC[C@@H](COCOC)N1C(=O)[C@@H](C)C(=O)C(C)(C)C.
What is the InChIKey of (2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2,4,4-trimethylpentane-1,3-dione?
The InChIKey is WGLFRSHQSJVPOM-KKUMJFAQSA-N. The full InChI is InChI=1S/C18H33NO6/c1-13(16(20)18(2,3)4)17(21)19-14(9-24-11-22-5)7-8-15(19)10-25-12-23-6/h13-15H,7-12H2,1-6H3/t13-,14-,15-/m0/s1.
What are the key properties of (2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2,4,4-trimethylpentane-1,3-dione?
(2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2,4,4-trimethylpentane-1,3-dione has a molecular weight of 359.46 g/mol, XLogP of 1.84, 10 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]-2,4,4-trimethylpentane-1,3-dione is sourced from PubChem (CID 13434701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).