[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(3S,4S)-3-(1-hydroxyethyl)-4-(3-hydroxy-4-methoxyphenyl)-3-methylpyrrolidin-1-yl]methanone

C20H29NO6 — CID 154945383

IUPAC[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(3S,4S)-3-(1-hydroxyethyl)-4-(3-hydroxy-4-methoxyphenyl)-3-methylpyrrolidin-1-yl]methanone
SMILESCOc1ccc([C@@H]2CN(C(=O)[C@@H]3COC(C)(C)O3)C[C@@]2(C)C(C)O)cc1O
InChIInChI=1S/C20H29NO6/c1-12(22)20(4)11-21(18(24)17-10-26-19(2,3)27-17)9-14(20)13-6-7-16(25-5)15(23)8-13/h6-8,12,14,17,22-23H,9-11H2,1-5H3/t12?,14-,17-,20-/m0/s1
InChIKeyQZXNFWPURJRREZ-XRRUMCJESA-N
MW379.45 g/mol
LogP1.87
Rot. Bonds4

About [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(3S,4S)-3-(1-hydroxyethyl)-4-(3-hydroxy-4-methoxyphenyl)-3-methylpyrrolidin-1-yl]methanone

[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(3S,4S)-3-(1-hydroxyethyl)-4-(3-hydroxy-4-methoxyphenyl)-3-methylpyrrolidin-1-yl]methanone (PubChem CID 154945383) has the molecular formula C20H29NO6 and a molecular weight of 379.45 g/mol. Its IUPAC name is [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(3S,4S)-3-(1-hydroxyethyl)-4-(3-hydroxy-4-methoxyphenyl)-3-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(3S,4S)-3-(1-hydroxyethyl)-4-(3-hydroxy-4-methoxyphenyl)-3-methylpyrrolidin-1-yl]methanone
PubChem CID154945383
Molecular FormulaC20H29NO6
Molecular Weight379.45 g/mol
Exact Mass379.20
IUPAC Name[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(3S,4S)-3-(1-hydroxyethyl)-4-(3-hydroxy-4-methoxyphenyl)-3-methylpyrrolidin-1-yl]methanone
SMILESCOc1ccc([C@@H]2CN(C(=O)[C@@H]3COC(C)(C)O3)C[C@@]2(C)C(C)O)cc1O
InChIInChI=1S/C20H29NO6/c1-12(22)20(4)11-21(18(24)17-10-26-19(2,3)27-17)9-14(20)13-6-7-16(25-5)15(23)8-13/h6-8,12,14,17,22-23H,9-11H2,1-5H3/t12?,14-,17-,20-/m0/s1
InChIKeyQZXNFWPURJRREZ-XRRUMCJESA-N
XLogP1.87
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(3S,4S)-3-(1-hydroxyethyl)-4-(3-hydroxy-4-methoxyphenyl)-3-methylpyrrolidin-1-yl]methanone?
The IUPAC name of [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(3S,4S)-3-(1-hydroxyethyl)-4-(3-hydroxy-4-methoxyphenyl)-3-methylpyrrolidin-1-yl]methanone (CID 154945383) is [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(3S,4S)-3-(1-hydroxyethyl)-4-(3-hydroxy-4-methoxyphenyl)-3-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(3S,4S)-3-(1-hydroxyethyl)-4-(3-hydroxy-4-methoxyphenyl)-3-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(3S,4S)-3-(1-hydroxyethyl)-4-(3-hydroxy-4-methoxyphenyl)-3-methylpyrrolidin-1-yl]methanone is COc1ccc([C@@H]2CN(C(=O)[C@@H]3COC(C)(C)O3)C[C@@]2(C)C(C)O)cc1O.
What is the InChIKey of [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(3S,4S)-3-(1-hydroxyethyl)-4-(3-hydroxy-4-methoxyphenyl)-3-methylpyrrolidin-1-yl]methanone?
The InChIKey is QZXNFWPURJRREZ-XRRUMCJESA-N. The full InChI is InChI=1S/C20H29NO6/c1-12(22)20(4)11-21(18(24)17-10-26-19(2,3)27-17)9-14(20)13-6-7-16(25-5)15(23)8-13/h6-8,12,14,17,22-23H,9-11H2,1-5H3/t12?,14-,17-,20-/m0/s1.
What are the key properties of [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(3S,4S)-3-(1-hydroxyethyl)-4-(3-hydroxy-4-methoxyphenyl)-3-methylpyrrolidin-1-yl]methanone?
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(3S,4S)-3-(1-hydroxyethyl)-4-(3-hydroxy-4-methoxyphenyl)-3-methylpyrrolidin-1-yl]methanone has a molecular weight of 379.45 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(3S,4S)-3-(1-hydroxyethyl)-4-(3-hydroxy-4-methoxyphenyl)-3-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 154945383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).