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

C16H29NO6 — CID 53494616

IUPACtert-butyl (2S)-2-[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1[C@@H]1OC(C)(C)O[C@@H]1[C@H](O)CO
InChIInChI=1S/C16H29NO6/c1-15(2,3)23-14(20)17-8-6-7-10(17)12-13(11(19)9-18)22-16(4,5)21-12/h10-13,18-19H,6-9H2,1-5H3/t10-,11+,12-,13+/m0/s1
InChIKeyHWFVXEKRFMLVMB-QNWHQSFQSA-N
MW331.41 g/mol
LogP1.26
Rot. Bonds3

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

tert-butyl (2S)-2-[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1-carboxylate (PubChem CID 53494616) has the molecular formula C16H29NO6 and a molecular weight of 331.41 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1-carboxylate
PubChem CID53494616
Molecular FormulaC16H29NO6
Molecular Weight331.41 g/mol
Exact Mass331.20
IUPAC Nametert-butyl (2S)-2-[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1[C@@H]1OC(C)(C)O[C@@H]1[C@H](O)CO
InChIInChI=1S/C16H29NO6/c1-15(2,3)23-14(20)17-8-6-7-10(17)12-13(11(19)9-18)22-16(4,5)21-12/h10-13,18-19H,6-9H2,1-5H3/t10-,11+,12-,13+/m0/s1
InChIKeyHWFVXEKRFMLVMB-QNWHQSFQSA-N
XLogP1.26
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-2-[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]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

tert-butyl (3aR,4R,6S,6aS)-6-(cyanomethyl)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11426953
(3aS,4R,6aR)-tert-butyl 4-(hydroxymethyl)-2,2-dimethyldihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5(4H)-carboxylate
CID 11022063
tert-butyl (4R)-2,2-dimethyl-4-[(1R,2S,3S)-1,2,3-trihydroxy-4,4-dimethoxybutyl]-1,3-oxazolidine-3-carboxylate
CID 134931217
tert-butyl (4R)-2,2-dimethyl-4-[(1R,2R,3R)-1,2,3-trihydroxy-4,4-dimethoxybutyl]-1,3-oxazolidine-3-carboxylate
CID 134931218
(2S)-N-Tert-butoxycarbonyl-2-(4-(1-ethoxyethoxy)-1-hydroxybutyl)pyrrolidine
CID 101323111
tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10906602
5H-1,3-Dioxolo[4,5-c]pyrrole-5-carboxylic acid,tetrahydro-4-(hydroxymethyl)-2,2-dimethyl-, 1,1-dimethylethyl ester,[3aS-(3aa,4b,6aa)]-
CID 15596327
tert-butyl (3aS,4S,6aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 15596328
Tert-butyl 6-(cyanomethyl)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 21044363
tert-butyl (3aS,4S,6R,6aR)-4-(acetyloxymethyl)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 25053375
(3aR,4R,6aS)-tert-butyl 4-(hydroxymethyl)-2,2-dimethyldihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5(4H)-carboxylate
CID 57068393
(3aS,6R,6aS)-6-Hydroxy-3,3-dimethoxy-hexahydro-furo[3,2-b]pyrrole-4-carboxylic acid tert-butyl ester
CID 57551958

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1-carboxylate (CID 53494616) is tert-butyl (2S)-2-[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1[C@@H]1OC(C)(C)O[C@@H]1[C@H](O)CO.
What is the InChIKey of tert-butyl (2S)-2-[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1-carboxylate?
The InChIKey is HWFVXEKRFMLVMB-QNWHQSFQSA-N. The full InChI is InChI=1S/C16H29NO6/c1-15(2,3)23-14(20)17-8-6-7-10(17)12-13(11(19)9-18)22-16(4,5)21-12/h10-13,18-19H,6-9H2,1-5H3/t10-,11+,12-,13+/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1-carboxylate has a molecular weight of 331.41 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 53494616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).