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

C17H31NO6 — CID 13434698

IUPAC(2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2,4-dimethylpentane-1,3-dione
SMILESCOCOC[C@@H]1CC[C@@H](COCOC)N1C(=O)[C@@H](C)C(=O)C(C)C
InChIInChI=1S/C17H31NO6/c1-12(2)16(19)13(3)17(20)18-14(8-23-10-21-4)6-7-15(18)9-24-11-22-5/h12-15H,6-11H2,1-5H3/t13-,14-,15-/m0/s1
InChIKeyFSFAAZNITRCOKQ-KKUMJFAQSA-N
MW345.44 g/mol
LogP1.45
Rot. Bonds11

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

(2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2,4-dimethylpentane-1,3-dione (PubChem CID 13434698) has the molecular formula C17H31NO6 and a molecular weight of 345.44 g/mol. Its IUPAC name is (2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2,4-dimethylpentane-1,3-dione.

Molecular Properties

Compound Name(2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2,4-dimethylpentane-1,3-dione
PubChem CID13434698
Molecular FormulaC17H31NO6
Molecular Weight345.44 g/mol
Exact Mass345.22
IUPAC Name(2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2,4-dimethylpentane-1,3-dione
SMILESCOCOC[C@@H]1CC[C@@H](COCOC)N1C(=O)[C@@H](C)C(=O)C(C)C
InChIInChI=1S/C17H31NO6/c1-12(2)16(19)13(3)17(20)18-14(8-23-10-21-4)6-7-15(18)9-24-11-22-5/h12-15H,6-11H2,1-5H3/t13-,14-,15-/m0/s1
InChIKeyFSFAAZNITRCOKQ-KKUMJFAQSA-N
XLogP1.45
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.45
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]-2,4,4-trimethylpentane-1,3-dione
CID 13434701
(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-dimethylpentane-1,3-dione?
The IUPAC name of (2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2,4-dimethylpentane-1,3-dione (CID 13434698) is (2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2,4-dimethylpentane-1,3-dione.
What is the SMILES notation for (2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2,4-dimethylpentane-1,3-dione?
The canonical SMILES for (2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2,4-dimethylpentane-1,3-dione is COCOC[C@@H]1CC[C@@H](COCOC)N1C(=O)[C@@H](C)C(=O)C(C)C.
What is the InChIKey of (2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2,4-dimethylpentane-1,3-dione?
The InChIKey is FSFAAZNITRCOKQ-KKUMJFAQSA-N. The full InChI is InChI=1S/C17H31NO6/c1-12(2)16(19)13(3)17(20)18-14(8-23-10-21-4)6-7-15(18)9-24-11-22-5/h12-15H,6-11H2,1-5H3/t13-,14-,15-/m0/s1.
What are the key properties of (2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2,4-dimethylpentane-1,3-dione?
(2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2,4-dimethylpentane-1,3-dione has a molecular weight of 345.44 g/mol, XLogP of 1.45, 11 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-dimethylpentane-1,3-dione is sourced from PubChem (CID 13434698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).