benzyl (3aS,4S,6S,6aR)-4-(2-diethoxyphosphorylethyl)-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

C22H34NO7P — CID 102374133

IUPACbenzyl (3aS,4S,6S,6aR)-4-(2-diethoxyphosphorylethyl)-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCCOP(=O)(CC[C@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@H](C)N1C(=O)OCc1ccccc1)OCC
InChIInChI=1S/C22H34NO7P/c1-6-27-31(25,28-7-2)14-13-18-20-19(29-22(4,5)30-20)16(3)23(18)21(24)26-15-17-11-9-8-10-12-17/h8-12,16,18-20H,6-7,13-15H2,1-5H3/t16-,18-,19+,20-/m0/s1
InChIKeyWBWAEQVKXAUAGA-FFGOWVMKSA-N
MW455.49 g/mol
LogP4.57
Rot. Bonds9

About benzyl (3aS,4S,6S,6aR)-4-(2-diethoxyphosphorylethyl)-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

benzyl (3aS,4S,6S,6aR)-4-(2-diethoxyphosphorylethyl)-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 102374133) has the molecular formula C22H34NO7P and a molecular weight of 455.49 g/mol. Its IUPAC name is benzyl (3aS,4S,6S,6aR)-4-(2-diethoxyphosphorylethyl)-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Namebenzyl (3aS,4S,6S,6aR)-4-(2-diethoxyphosphorylethyl)-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID102374133
Molecular FormulaC22H34NO7P
Molecular Weight455.49 g/mol
Exact Mass455.21
IUPAC Namebenzyl (3aS,4S,6S,6aR)-4-(2-diethoxyphosphorylethyl)-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCCOP(=O)(CC[C@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@H](C)N1C(=O)OCc1ccccc1)OCC
InChIInChI=1S/C22H34NO7P/c1-6-27-31(25,28-7-2)14-13-18-20-19(29-22(4,5)30-20)16(3)23(18)21(24)26-15-17-11-9-8-10-12-17/h8-12,16,18-20H,6-7,13-15H2,1-5H3/t16-,18-,19+,20-/m0/s1
InChIKeyWBWAEQVKXAUAGA-FFGOWVMKSA-N
XLogP4.57
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl (3aS,4S,6S,6aR)-4-(2-diethoxyphosphorylethyl)-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate with MolForge

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Related Compounds

Benzyl 4-(hydroxymethyl)-2,2-dimethyltetrahydro-5H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 391522
(3aR,4S,6S,6aR)-4-bis(phenylmethoxy)phosphoryl-5-hydroxy-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 11532118
(3aS,6S,6aS)-6-Fluoro-3,3-dimethoxy-hexahydro-furo[3,2-b]pyrrole-4-carboxylic acid benzyl ester
CID 57551877
(4R,5S)-3-(2-diethoxyphosphorylacetyl)-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 9999642
benzyl (3aS,4R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 13917313
Benzyl 6-prop-2-enyl-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylate
CID 46838370
benzyl (3aR,5R,6S,6aR)-5-benzyl-6-formyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
CID 134831443
benzyl (3aS,6S,6aS)-2,2-diethyl-6-tetradecyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate
CID 134847759
ethyl 3-[(3aR,4R,6aR)-3-acetyl-2,2-dimethyl-6-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-4-yl]-2-diethoxyphosphorylpropanoate
CID 134940619
benzyl (3aS,4R,6aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 168353162
benzyl (3aS,4R,6aR)-4-[(1S)-1-hydroxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 177698842
1-[(3aS,4S,6aR)-2,2-dimethyl-4-[(E)-4-phenylmethoxybut-1-enyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-2,2,2-trifluoroethanone
CID 11372952

Frequently Asked Questions

What is the IUPAC name of benzyl (3aS,4S,6S,6aR)-4-(2-diethoxyphosphorylethyl)-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of benzyl (3aS,4S,6S,6aR)-4-(2-diethoxyphosphorylethyl)-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 102374133) is benzyl (3aS,4S,6S,6aR)-4-(2-diethoxyphosphorylethyl)-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.
What is the SMILES notation for benzyl (3aS,4S,6S,6aR)-4-(2-diethoxyphosphorylethyl)-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for benzyl (3aS,4S,6S,6aR)-4-(2-diethoxyphosphorylethyl)-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is CCOP(=O)(CC[C@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@H](C)N1C(=O)OCc1ccccc1)OCC.
What is the InChIKey of benzyl (3aS,4S,6S,6aR)-4-(2-diethoxyphosphorylethyl)-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is WBWAEQVKXAUAGA-FFGOWVMKSA-N. The full InChI is InChI=1S/C22H34NO7P/c1-6-27-31(25,28-7-2)14-13-18-20-19(29-22(4,5)30-20)16(3)23(18)21(24)26-15-17-11-9-8-10-12-17/h8-12,16,18-20H,6-7,13-15H2,1-5H3/t16-,18-,19+,20-/m0/s1.
What are the key properties of benzyl (3aS,4S,6S,6aR)-4-(2-diethoxyphosphorylethyl)-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
benzyl (3aS,4S,6S,6aR)-4-(2-diethoxyphosphorylethyl)-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 455.49 g/mol, XLogP of 4.57, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aS,4S,6S,6aR)-4-(2-diethoxyphosphorylethyl)-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 102374133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).