benzyl (2S,3S,4R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate

C28H31NO6 — CID 134841307

IUPACbenzyl (2S,3S,4R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1[C@H](O)CO
InChIInChI=1S/C28H31NO6/c30-17-24(31)26-27(34-19-22-12-6-2-7-13-22)25(33-18-21-10-4-1-5-11-21)16-29(26)28(32)35-20-23-14-8-3-9-15-23/h1-15,24-27,30-31H,16-20H2/t24-,25-,26+,27-/m1/s1
InChIKeyZWUJXKRHNQZOFI-JVYGEBFASA-N
MW477.56 g/mol
LogP3.53
Rot. Bonds10

About benzyl (2S,3S,4R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate

benzyl (2S,3S,4R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate (PubChem CID 134841307) has the molecular formula C28H31NO6 and a molecular weight of 477.56 g/mol. Its IUPAC name is benzyl (2S,3S,4R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3S,4R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
PubChem CID134841307
Molecular FormulaC28H31NO6
Molecular Weight477.56 g/mol
Exact Mass477.22
IUPAC Namebenzyl (2S,3S,4R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1[C@H](O)CO
InChIInChI=1S/C28H31NO6/c30-17-24(31)26-27(34-19-22-12-6-2-7-13-22)25(33-18-21-10-4-1-5-11-21)16-29(26)28(32)35-20-23-14-8-3-9-15-23/h1-15,24-27,30-31H,16-20H2/t24-,25-,26+,27-/m1/s1
InChIKeyZWUJXKRHNQZOFI-JVYGEBFASA-N
XLogP3.53
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl (2S,3S,4R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate with MolForge

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Related Compounds

benzyl (3aS,7aS)-2-(hydroxymethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-6-carboxylate
CID 71305589
(5R,6S,7S,8R,8aR)-6-fluoro-5,8-dihydroxy-7-phenylmethoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 172446212
(5R,6R,7S,8R,8aR)-6-fluoro-5,8-dihydroxy-7-phenylmethoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 172462656
Benzyl 4-(hydroxymethyl)-2,2-dimethyltetrahydro-5H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 391522
8-Indolizinol, octahydro-1,6,7-tris(phenylmethoxy)-, 1S-(1alpha,6beta,7alpha,8beta,8abeta)-
CID 97545952
1-Deoxy-1-(butyl((phenylmethoxy)carbonyl)amino)-2,3,4,6-tetrakis-O-(phenylmethyl)-D-galactitol
CID 165340806
(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 (2S,4S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate
CID 135016956
Benzyl 2-(1,2-dihydroxyethyl)pyrrolidine-1-carboxylate
CID 85248335
Dibenzyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 11783205
benzyl (2S)-2-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate
CID 15021041

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S,4R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,3S,4R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate (CID 134841307) is benzyl (2S,3S,4R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,3S,4R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,3S,4R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1C[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1[C@H](O)CO.
What is the InChIKey of benzyl (2S,3S,4R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate?
The InChIKey is ZWUJXKRHNQZOFI-JVYGEBFASA-N. The full InChI is InChI=1S/C28H31NO6/c30-17-24(31)26-27(34-19-22-12-6-2-7-13-22)25(33-18-21-10-4-1-5-11-21)16-29(26)28(32)35-20-23-14-8-3-9-15-23/h1-15,24-27,30-31H,16-20H2/t24-,25-,26+,27-/m1/s1.
What are the key properties of benzyl (2S,3S,4R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate?
benzyl (2S,3S,4R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate has a molecular weight of 477.56 g/mol, XLogP of 3.53, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S,4R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 134841307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).