tert-butyl (2S,3S,4R,5R)-1-benzyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxylate

C17H25NO5 — CID 71484387

IUPACtert-butyl (2S,3S,4R,5R)-1-benzyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)N1Cc1ccccc1
InChIInChI=1S/C17H25NO5/c1-17(2,3)23-16(22)13-15(21)14(20)12(10-19)18(13)9-11-7-5-4-6-8-11/h4-8,12-15,19-21H,9-10H2,1-3H3/t12-,13+,14-,15+/m1/s1
InChIKeyMAFVUUQXBIATLA-BARDWOONSA-N
MW323.39 g/mol
LogP0.30
Rot. Bonds4

About tert-butyl (2S,3S,4R,5R)-1-benzyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxylate

tert-butyl (2S,3S,4R,5R)-1-benzyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxylate (PubChem CID 71484387) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is tert-butyl (2S,3S,4R,5R)-1-benzyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S,4R,5R)-1-benzyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxylate
PubChem CID71484387
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Nametert-butyl (2S,3S,4R,5R)-1-benzyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)N1Cc1ccccc1
InChIInChI=1S/C17H25NO5/c1-17(2,3)23-16(22)13-15(21)14(20)12(10-19)18(13)9-11-7-5-4-6-8-11/h4-8,12-15,19-21H,9-10H2,1-3H3/t12-,13+,14-,15+/m1/s1
InChIKeyMAFVUUQXBIATLA-BARDWOONSA-N
XLogP0.30
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-benzyl-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol
CID 67340937
tert-butyl (2S,3R)-1-benzyl-3-pyridin-2-ylaziridine-2-carboxylate
CID 10804908
tert-butyl (2R,5S)-1-benzyl-5-ethenyl-4-(hydroxymethyl)pyrrolidine-2-carboxylate
CID 11415866
tert-butyl 1-benzylaziridine-2-carboxylate
CID 14666509
2-O-benzyl 4-O-tert-butyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654390
[(2S,3R,4S,5R,6R)-1-benzyl-4,5-dihydroxy-6-(hydroxymethyl)-2-(methylcarbamoyl)piperidin-3-yl] benzoate
CID 118459832
methyl (2S,3S)-1-benzyl-3-ethylaziridine-2-carboxylate
CID 11148704
tert-butyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-1-benzylaziridine-2-carboxylate
CID 11187318
tert-butyl (2S,3S)-1-benzyl-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]aziridine-2-carboxylate
CID 71484143
tert-butyl (2S,3R)-1-benzyl-3-(phenylmethoxymethyl)azetidine-2-carboxylate
CID 140904864
tert-butyl 10-benzyl-9,10-diazatricyclo[4.2.1.12,5]decane-9-carboxylate
CID 50896317
tert-butyl (4S,5S)-3-benzyl-2-oxo-5-prop-1-en-2-yl-1,3-oxazolidine-4-carboxylate
CID 11652623

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,4R,5R)-1-benzyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S,3S,4R,5R)-1-benzyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxylate (CID 71484387) is tert-butyl (2S,3S,4R,5R)-1-benzyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S,4R,5R)-1-benzyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,3S,4R,5R)-1-benzyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)N1Cc1ccccc1.
What is the InChIKey of tert-butyl (2S,3S,4R,5R)-1-benzyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxylate?
The InChIKey is MAFVUUQXBIATLA-BARDWOONSA-N. The full InChI is InChI=1S/C17H25NO5/c1-17(2,3)23-16(22)13-15(21)14(20)12(10-19)18(13)9-11-7-5-4-6-8-11/h4-8,12-15,19-21H,9-10H2,1-3H3/t12-,13+,14-,15+/m1/s1.
What are the key properties of tert-butyl (2S,3S,4R,5R)-1-benzyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxylate?
tert-butyl (2S,3S,4R,5R)-1-benzyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxylate has a molecular weight of 323.39 g/mol, XLogP of 0.30, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S,4R,5R)-1-benzyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 71484387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).