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

C16H29NO8 — CID 46177822

IUPACtert-butyl (2R,3S,4R)-2-[(1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-dihydroxyethyl]-3,4-dihydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](O)[C@@H]1[C@@H](O)[C@H](O)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C16H29NO8/c1-15(2,3)25-14(22)17-6-8(18)11(19)10(17)13(21)12(20)9-7-23-16(4,5)24-9/h8-13,18-21H,6-7H2,1-5H3/t8-,9+,10-,11-,12-,13-/m1/s1
InChIKeyRNBDZEQYCVCNKF-LREJFELKSA-N
MW363.41 g/mol
LogP-0.80
Rot. Bonds3

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

tert-butyl (2R,3S,4R)-2-[(1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-dihydroxyethyl]-3,4-dihydroxypyrrolidine-1-carboxylate (PubChem CID 46177822) has the molecular formula C16H29NO8 and a molecular weight of 363.41 g/mol. Its IUPAC name is tert-butyl (2R,3S,4R)-2-[(1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-dihydroxyethyl]-3,4-dihydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S,4R)-2-[(1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-dihydroxyethyl]-3,4-dihydroxypyrrolidine-1-carboxylate
PubChem CID46177822
Molecular FormulaC16H29NO8
Molecular Weight363.41 g/mol
Exact Mass363.19
IUPAC Nametert-butyl (2R,3S,4R)-2-[(1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-dihydroxyethyl]-3,4-dihydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](O)[C@@H]1[C@@H](O)[C@H](O)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C16H29NO8/c1-15(2,3)25-14(22)17-6-8(18)11(19)10(17)13(21)12(20)9-7-23-16(4,5)24-9/h8-13,18-21H,6-7H2,1-5H3/t8-,9+,10-,11-,12-,13-/m1/s1
InChIKeyRNBDZEQYCVCNKF-LREJFELKSA-N
XLogP-0.80
TPSA128.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 5-0.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2R,3S,4R)-2-[(1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-dihydroxyethyl]-3,4-dihydroxypyrrolidine-1-carboxylate with MolForge

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Related Compounds

(4S,6R,8R,9S,10S,11R)-9,10,11-trihydroxy-8-(hydroxymethyl)-3-methyl-4-[(2S)-oxolan-2-yl]-1,7-dioxa-3-azaspiro[5.5]undecan-2-one
CID 25112855
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
tert-butyl (3'aR,4S,7'S)-7'-hydroxy-2,2-dimethyl-2'-oxospiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-3'-carboxylate
CID 58766038
tert-butyl 2-[(3'aR,4S,7'S)-7'-hydroxy-2,2-dimethyl-2'-oxospiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-3'-yl]acetate
CID 58766069
tert-butyl (2R)-2-cyano-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]pyrrolidine-1-carboxylate
CID 142059508
tert-butyl (3aS,6aS)-6-hydroxy-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate;ethane
CID 143593783
(2R,3R,4R)-1-[2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methoxyoxolan-2-yl]ethyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol
CID 9883665
[(2R,3R)-1-acetyl-2-[(2R,3S,4S)-4-acetyloxy-3-hydroxyoxolan-2-yl]pyrrolidin-3-yl] acetate
CID 10495533
tert-butyl (4S,5S)-4-[(R)-[(2S,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxyoxolan-2-yl]-hydroxymethyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 10624465
[(3S,4S,5S)-1-acetyl-4-acetyloxy-5-[(2R,3S,4S)-4-acetyloxy-3-hydroxyoxolan-2-yl]pyrrolidin-3-yl] acetate
CID 10785552
tert-butyl (2S,4R)-2-[(R)-[(1R,2S,3S,4R,5R)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-hydroxymethyl]-4-hydroxypyrrolidine-1-carboxylate
CID 10808545

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S,4R)-2-[(1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-dihydroxyethyl]-3,4-dihydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S,4R)-2-[(1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-dihydroxyethyl]-3,4-dihydroxypyrrolidine-1-carboxylate (CID 46177822) is tert-butyl (2R,3S,4R)-2-[(1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-dihydroxyethyl]-3,4-dihydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S,4R)-2-[(1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-dihydroxyethyl]-3,4-dihydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S,4R)-2-[(1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-dihydroxyethyl]-3,4-dihydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](O)[C@@H]1[C@@H](O)[C@H](O)[C@@H]1COC(C)(C)O1.
What is the InChIKey of tert-butyl (2R,3S,4R)-2-[(1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-dihydroxyethyl]-3,4-dihydroxypyrrolidine-1-carboxylate?
The InChIKey is RNBDZEQYCVCNKF-LREJFELKSA-N. The full InChI is InChI=1S/C16H29NO8/c1-15(2,3)25-14(22)17-6-8(18)11(19)10(17)13(21)12(20)9-7-23-16(4,5)24-9/h8-13,18-21H,6-7H2,1-5H3/t8-,9+,10-,11-,12-,13-/m1/s1.
What are the key properties of tert-butyl (2R,3S,4R)-2-[(1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-dihydroxyethyl]-3,4-dihydroxypyrrolidine-1-carboxylate?
tert-butyl (2R,3S,4R)-2-[(1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-dihydroxyethyl]-3,4-dihydroxypyrrolidine-1-carboxylate has a molecular weight of 363.41 g/mol, XLogP of -0.80, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S,4R)-2-[(1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-dihydroxyethyl]-3,4-dihydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 46177822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).