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

C21H31NO6 — CID 134905634

IUPAC(2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2-methyl-4-phenylbutane-1,3-dione
SMILESCOCOC[C@@H]1CC[C@@H](COCOC)N1C(=O)[C@@H](C)C(=O)Cc1ccccc1
InChIInChI=1S/C21H31NO6/c1-16(20(23)11-17-7-5-4-6-8-17)21(24)22-18(12-27-14-25-2)9-10-19(22)13-28-15-26-3/h4-8,16,18-19H,9-15H2,1-3H3/t16-,18-,19-/m0/s1
InChIKeyZOHVXQFBXKPQKN-WDSOQIARSA-N
MW393.48 g/mol
LogP2.03
Rot. Bonds12

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

(2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2-methyl-4-phenylbutane-1,3-dione (PubChem CID 134905634) has the molecular formula C21H31NO6 and a molecular weight of 393.48 g/mol. Its IUPAC name is (2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2-methyl-4-phenylbutane-1,3-dione.

Molecular Properties

Compound Name(2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2-methyl-4-phenylbutane-1,3-dione
PubChem CID134905634
Molecular FormulaC21H31NO6
Molecular Weight393.48 g/mol
Exact Mass393.22
IUPAC Name(2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2-methyl-4-phenylbutane-1,3-dione
SMILESCOCOC[C@@H]1CC[C@@H](COCOC)N1C(=O)[C@@H](C)C(=O)Cc1ccccc1
InChIInChI=1S/C21H31NO6/c1-16(20(23)11-17-7-5-4-6-8-17)21(24)22-18(12-27-14-25-2)9-10-19(22)13-28-15-26-3/h4-8,16,18-19H,9-15H2,1-3H3/t16-,18-,19-/m0/s1
InChIKeyZOHVXQFBXKPQKN-WDSOQIARSA-N
XLogP2.03
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 52.03
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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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2-methyl-4-phenylbutane-1,3-dione?
The IUPAC name of (2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2-methyl-4-phenylbutane-1,3-dione (CID 134905634) is (2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2-methyl-4-phenylbutane-1,3-dione.
What is the SMILES notation for (2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2-methyl-4-phenylbutane-1,3-dione?
The canonical SMILES for (2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2-methyl-4-phenylbutane-1,3-dione is COCOC[C@@H]1CC[C@@H](COCOC)N1C(=O)[C@@H](C)C(=O)Cc1ccccc1.
What is the InChIKey of (2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2-methyl-4-phenylbutane-1,3-dione?
The InChIKey is ZOHVXQFBXKPQKN-WDSOQIARSA-N. The full InChI is InChI=1S/C21H31NO6/c1-16(20(23)11-17-7-5-4-6-8-17)21(24)22-18(12-27-14-25-2)9-10-19(22)13-28-15-26-3/h4-8,16,18-19H,9-15H2,1-3H3/t16-,18-,19-/m0/s1.
What are the key properties of (2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2-methyl-4-phenylbutane-1,3-dione?
(2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2-methyl-4-phenylbutane-1,3-dione has a molecular weight of 393.48 g/mol, XLogP of 2.03, 12 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-methyl-4-phenylbutane-1,3-dione is sourced from PubChem (CID 134905634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).