[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]methanone

C18H25NO5 — CID 66960507

IUPAC[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]methanone
SMILESCC1(C)OC(c2ccc(C(=O)N3C[C@H](O)[C@@H](O)C3)cc2)OC1(C)C
InChIInChI=1S/C18H25NO5/c1-17(2)18(3,4)24-16(23-17)12-7-5-11(6-8-12)15(22)19-9-13(20)14(21)10-19/h5-8,13-14,16,20-21H,9-10H2,1-4H3/t13-,14-/m0/s1
InChIKeyPZYJHUCJXHGOQE-KBPBESRZSA-N
MW335.40 g/mol
LogP1.47
Rot. Bonds2

About [(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]methanone

[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]methanone (PubChem CID 66960507) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is [(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]methanone
PubChem CID66960507
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]methanone
SMILESCC1(C)OC(c2ccc(C(=O)N3C[C@H](O)[C@@H](O)C3)cc2)OC1(C)C
InChIInChI=1S/C18H25NO5/c1-17(2)18(3,4)24-16(23-17)12-7-5-11(6-8-12)15(22)19-9-13(20)14(21)10-19/h5-8,13-14,16,20-21H,9-10H2,1-4H3/t13-,14-/m0/s1
InChIKeyPZYJHUCJXHGOQE-KBPBESRZSA-N
XLogP1.47
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)benzoyl chloride
CID 146455619
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(4-hydroxyphenyl)methanone
CID 79411207
N-[[4-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]phenyl]methyl]acetamide
CID 79404212
[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 618918
(3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 106671798
4-[(1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzoic acid
CID 125132624
(3,4-dihydroxypyrrolidin-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone
CID 106671289
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[4-(2,5-dimethylpyrrol-1-yl)phenyl]methanone
CID 34280429
4-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]-1-methylpyridin-2-one
CID 79411364
(3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone
CID 106671585
(4-amino-3-bromophenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 107220786
4-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]-N-ethylbenzenesulfonamide
CID 79406673

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]methanone?
The IUPAC name of [(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]methanone (CID 66960507) is [(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]methanone.
What is the SMILES notation for [(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]methanone?
The canonical SMILES for [(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]methanone is CC1(C)OC(c2ccc(C(=O)N3C[C@H](O)[C@@H](O)C3)cc2)OC1(C)C.
What is the InChIKey of [(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]methanone?
The InChIKey is PZYJHUCJXHGOQE-KBPBESRZSA-N. The full InChI is InChI=1S/C18H25NO5/c1-17(2)18(3,4)24-16(23-17)12-7-5-11(6-8-12)15(22)19-9-13(20)14(21)10-19/h5-8,13-14,16,20-21H,9-10H2,1-4H3/t13-,14-/m0/s1.
What are the key properties of [(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]methanone?
[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]methanone has a molecular weight of 335.40 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]methanone is sourced from PubChem (CID 66960507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).