[4-[[(2R,3S,4S)-3-acetyloxy-4-hydroxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-methyloxidanium

C22H24NO6+ — CID 134850314

IUPAC[4-[[(2R,3S,4S)-3-acetyloxy-4-hydroxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-methyloxidanium
SMILESC[O+]=C1C=CC(=C[C@@H]2[C@H](OC(C)=O)[C@@H](O)CN2C(=O)OCc2ccccc2)C=C1
InChIInChI=1S/C22H24NO6/c1-15(24)29-21-19(12-16-8-10-18(27-2)11-9-16)23(13-20(21)25)22(26)28-14-17-6-4-3-5-7-17/h3-12,19-21,25H,13-14H2,1-2H3/q+1/t19-,20+,21+/m1/s1
InChIKeyAGBUQVNJJRELRZ-HKBOAZHASA-N
MW398.44 g/mol
LogP2.09
Rot. Bonds4

About [4-[[(2R,3S,4S)-3-acetyloxy-4-hydroxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-methyloxidanium

[4-[[(2R,3S,4S)-3-acetyloxy-4-hydroxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-methyloxidanium (PubChem CID 134850314) has the molecular formula C22H24NO6+ and a molecular weight of 398.44 g/mol. Its IUPAC name is [4-[[(2R,3S,4S)-3-acetyloxy-4-hydroxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-methyloxidanium.

Molecular Properties

Compound Name[4-[[(2R,3S,4S)-3-acetyloxy-4-hydroxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-methyloxidanium
PubChem CID134850314
Molecular FormulaC22H24NO6+
Molecular Weight398.44 g/mol
Exact Mass398.16
IUPAC Name[4-[[(2R,3S,4S)-3-acetyloxy-4-hydroxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-methyloxidanium
SMILESC[O+]=C1C=CC(=C[C@@H]2[C@H](OC(C)=O)[C@@H](O)CN2C(=O)OCc2ccccc2)C=C1
InChIInChI=1S/C22H24NO6/c1-15(24)29-21-19(12-16-8-10-18(27-2)11-9-16)23(13-20(21)25)22(26)28-14-17-6-4-3-5-7-17/h3-12,19-21,25H,13-14H2,1-2H3/q+1/t19-,20+,21+/m1/s1
InChIKeyAGBUQVNJJRELRZ-HKBOAZHASA-N
XLogP2.09
TPSA87.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

2-Carboxymethoxymethyl-pyrrolidine-1-carboxylic acid benzyl ester
CID 23316617
3-Pyrrolidinol, 1-(2,3-dihydroxypropyl)-2-methyl-3-phenyl-, 3-propionate (ester)
CID 3053118
3-Pyrrolidinol, 1-(2-hydroxyethoxyethyl)-2-methyl-3-phenyl-, propionate (ester)
CID 3057784
Benzyl (3S,4S)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 14771966
4-[(Benzyloxy)carbonyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 132327997
(2r,3r,4r)-N-benzyloxylcarbonyl-2-benzyloxymethyl-4-fluoro-3-hydroxyl-pyrrolidine
CID 129713816
(2r,3r,4r)-N-benzyloxylcarbonyl-4-benzyloxy-2-fluoromethyl-3-hydroxyl-pyrrolidine
CID 129713817
Benzyl 2-(1,2-dihydroxyethyl)pyrrolidine-1-carboxylate
CID 85248335
benzyl N-[(4S,5S)-5-hydroxyhept-1-en-4-yl]-N-prop-2-enylcarbamate
CID 134834963
(3R,4R)-Benzyl 3,4-dihydroxypyrrolidine-1-carboxylate
CID 10331712
Benzyl 2,3-dihydroxypyrrolidine-1-carboxylate
CID 11075455
1-Pyrrolidinecarboxylic acid, 3,4-dihydroxy-, phenylmethyl ester, cis-
CID 14771965

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,3S,4S)-3-acetyloxy-4-hydroxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-methyloxidanium?
The IUPAC name of [4-[[(2R,3S,4S)-3-acetyloxy-4-hydroxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-methyloxidanium (CID 134850314) is [4-[[(2R,3S,4S)-3-acetyloxy-4-hydroxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-methyloxidanium.
What is the SMILES notation for [4-[[(2R,3S,4S)-3-acetyloxy-4-hydroxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-methyloxidanium?
The canonical SMILES for [4-[[(2R,3S,4S)-3-acetyloxy-4-hydroxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-methyloxidanium is C[O+]=C1C=CC(=C[C@@H]2[C@H](OC(C)=O)[C@@H](O)CN2C(=O)OCc2ccccc2)C=C1.
What is the InChIKey of [4-[[(2R,3S,4S)-3-acetyloxy-4-hydroxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-methyloxidanium?
The InChIKey is AGBUQVNJJRELRZ-HKBOAZHASA-N. The full InChI is InChI=1S/C22H24NO6/c1-15(24)29-21-19(12-16-8-10-18(27-2)11-9-16)23(13-20(21)25)22(26)28-14-17-6-4-3-5-7-17/h3-12,19-21,25H,13-14H2,1-2H3/q+1/t19-,20+,21+/m1/s1.
What are the key properties of [4-[[(2R,3S,4S)-3-acetyloxy-4-hydroxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-methyloxidanium?
[4-[[(2R,3S,4S)-3-acetyloxy-4-hydroxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-methyloxidanium has a molecular weight of 398.44 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2R,3S,4S)-3-acetyloxy-4-hydroxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-methyloxidanium is sourced from PubChem (CID 134850314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).