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

C16H29NO6 — CID 13434695

IUPAC(2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2-methylpentane-1,3-dione
SMILESCCC(=O)[C@H](C)C(=O)N1[C@H](COCOC)CC[C@H]1COCOC
InChIInChI=1S/C16H29NO6/c1-5-15(18)12(2)16(19)17-13(8-22-10-20-3)6-7-14(17)9-23-11-21-4/h12-14H,5-11H2,1-4H3/t12-,13-,14-/m0/s1
InChIKeyWOPFFCZSMJZCLZ-IHRRRGAJSA-N
MW331.41 g/mol
LogP1.20
Rot. Bonds11

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

(2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2-methylpentane-1,3-dione (PubChem CID 13434695) has the molecular formula C16H29NO6 and a molecular weight of 331.41 g/mol. Its IUPAC name is (2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2-methylpentane-1,3-dione.

Molecular Properties

Compound Name(2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2-methylpentane-1,3-dione
PubChem CID13434695
Molecular FormulaC16H29NO6
Molecular Weight331.41 g/mol
Exact Mass331.20
IUPAC Name(2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2-methylpentane-1,3-dione
SMILESCCC(=O)[C@H](C)C(=O)N1[C@H](COCOC)CC[C@H]1COCOC
InChIInChI=1S/C16H29NO6/c1-5-15(18)12(2)16(19)17-13(8-22-10-20-3)6-7-14(17)9-23-11-21-4/h12-14H,5-11H2,1-4H3/t12-,13-,14-/m0/s1
InChIKeyWOPFFCZSMJZCLZ-IHRRRGAJSA-N
XLogP1.20
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 51.20
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]-2,4-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
(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-methylpentane-1,3-dione?
The IUPAC name of (2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2-methylpentane-1,3-dione (CID 13434695) is (2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2-methylpentane-1,3-dione.
What is the SMILES notation for (2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2-methylpentane-1,3-dione?
The canonical SMILES for (2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2-methylpentane-1,3-dione is CCC(=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-methylpentane-1,3-dione?
The InChIKey is WOPFFCZSMJZCLZ-IHRRRGAJSA-N. The full InChI is InChI=1S/C16H29NO6/c1-5-15(18)12(2)16(19)17-13(8-22-10-20-3)6-7-14(17)9-23-11-21-4/h12-14H,5-11H2,1-4H3/t12-,13-,14-/m0/s1.
What are the key properties of (2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2-methylpentane-1,3-dione?
(2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2-methylpentane-1,3-dione has a molecular weight of 331.41 g/mol, XLogP of 1.20, 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-methylpentane-1,3-dione is sourced from PubChem (CID 13434695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).