tert-butyl (2R)-2-[(S)-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-hydroxymethyl]pyrrolidine-1-carboxylate

C23H35NO6 — CID 10862734

IUPACtert-butyl (2R)-2-[(S)-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-hydroxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1[C@H](O)[C@@H]1OC(C)(C)O[C@H]1COCc1ccccc1
InChIInChI=1S/C23H35NO6/c1-22(2,3)30-21(26)24-13-9-12-17(24)19(25)20-18(28-23(4,5)29-20)15-27-14-16-10-7-6-8-11-16/h6-8,10-11,17-20,25H,9,12-15H2,1-5H3/t17-,18+,19+,20-/m1/s1
InChIKeyBIMRHBIRLJTEON-FUMNGEBKSA-N
MW421.53 g/mol
LogP3.48
Rot. Bonds6

About tert-butyl (2R)-2-[(S)-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-hydroxymethyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[(S)-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-hydroxymethyl]pyrrolidine-1-carboxylate (PubChem CID 10862734) has the molecular formula C23H35NO6 and a molecular weight of 421.53 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(S)-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-hydroxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(S)-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-hydroxymethyl]pyrrolidine-1-carboxylate
PubChem CID10862734
Molecular FormulaC23H35NO6
Molecular Weight421.53 g/mol
Exact Mass421.25
IUPAC Nametert-butyl (2R)-2-[(S)-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-hydroxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1[C@H](O)[C@@H]1OC(C)(C)O[C@H]1COCc1ccccc1
InChIInChI=1S/C23H35NO6/c1-22(2,3)30-21(26)24-13-9-12-17(24)19(25)20-18(28-23(4,5)29-20)15-27-14-16-10-7-6-8-11-16/h6-8,10-11,17-20,25H,9,12-15H2,1-5H3/t17-,18+,19+,20-/m1/s1
InChIKeyBIMRHBIRLJTEON-FUMNGEBKSA-N
XLogP3.48
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2R)-2-[(S)-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-hydroxymethyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
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
((2S,3S,5R,7S,9S)-9-isopropyl-3,4-dimethyl-2-phenyl-1,6-dioxa-4-azaspiro[4.4]nonan-7-yl)methanol
CID 11483570
tert-Butyl (4R,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-phenyloxazolidine-3-carboxylate
CID 58420330
(2r,3r,4r,5r)-N-benzyloxylcarbonyl-3-hydroxyl-2,5-dibenzyloxymethyl-4-benzyloxy-pyrrolidine
CID 67157303
Benzyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 139708118
benzyl (2S,4R)-2-(hydroxymethyl)-4-(1-methylcyclobutyl)oxypyrrolidine-1-carboxylate
CID 144223185
benzyl (2R,3R,4S)-4-[(2S)-2-(1,3-dioxolan-2-ylmethyl)-4-methylpentyl]-3-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 162418686
(3aS,6S,6aS)-6-Fluoro-3,3-dimethoxy-hexahydro-furo[3,2-b]pyrrole-4-carboxylic acid benzyl ester
CID 57551877

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(S)-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-hydroxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(S)-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-hydroxymethyl]pyrrolidine-1-carboxylate (CID 10862734) is tert-butyl (2R)-2-[(S)-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-hydroxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(S)-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-hydroxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(S)-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-hydroxymethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1[C@H](O)[C@@H]1OC(C)(C)O[C@H]1COCc1ccccc1.
What is the InChIKey of tert-butyl (2R)-2-[(S)-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-hydroxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is BIMRHBIRLJTEON-FUMNGEBKSA-N. The full InChI is InChI=1S/C23H35NO6/c1-22(2,3)30-21(26)24-13-9-12-17(24)19(25)20-18(28-23(4,5)29-20)15-27-14-16-10-7-6-8-11-16/h6-8,10-11,17-20,25H,9,12-15H2,1-5H3/t17-,18+,19+,20-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(S)-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-hydroxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[(S)-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-hydroxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 421.53 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(S)-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-hydroxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 10862734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).