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

C15H23NO6 — CID 10828987

IUPACtert-butyl (2R)-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-5-oxo-2H-pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C=C[C@@H]1[C@H](O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C15H23NO6/c1-14(2,3)22-13(19)16-9(6-7-11(16)17)12(18)10-8-20-15(4,5)21-10/h6-7,9-10,12,18H,8H2,1-5H3/t9-,10-,12+/m1/s1
InChIKeyNYFLHIAEWKKFKD-FOGDFJRCSA-N
MW313.35 g/mol
LogP1.20
Rot. Bonds2

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

tert-butyl (2R)-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-5-oxo-2H-pyrrole-1-carboxylate (PubChem CID 10828987) has the molecular formula C15H23NO6 and a molecular weight of 313.35 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-5-oxo-2H-pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-5-oxo-2H-pyrrole-1-carboxylate
PubChem CID10828987
Molecular FormulaC15H23NO6
Molecular Weight313.35 g/mol
Exact Mass313.15
IUPAC Nametert-butyl (2R)-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-5-oxo-2H-pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C=C[C@@H]1[C@H](O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C15H23NO6/c1-14(2,3)22-13(19)16-9(6-7-11(16)17)12(18)10-8-20-15(4,5)21-10/h6-7,9-10,12,18H,8H2,1-5H3/t9-,10-,12+/m1/s1
InChIKeyNYFLHIAEWKKFKD-FOGDFJRCSA-N
XLogP1.20
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2S)-2-[(1R)-1-hydroxyethyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 130866312
tert-butyl (3S,5R)-3-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-trimethylsilyloxymethyl]-2-oxopyrrolidine-1-carboxylate
CID 11562636
tert-butyl (2S)-2-[(S)-hydroxy(naphthalen-2-yl)methyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 102297484
tert-butyl (4R)-4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(2-methylpropan-2-yl)oxycarbonyloxy]methyl]-2,5-dioxoimidazolidine-1-carboxylate
CID 25179240
bis(2,2-dimethyl-1,3-dioxolan-4-yl)methanol
CID 4047032
dimethyl 2-[(S)-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2H-pyrrol-2-yl]-phenylmethyl]propanedioate
CID 102450873
tert-butyl (2R)-2-[(R)-(4-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 135065072
tert-butyl 2-[hydroxy(diphenyl)methyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 139246468
tert-butyl (2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1-ethoxyethoxy)-4-oxoazetidine-1-carboxylate
CID 10044010
tert-butyl 2-[(1R,2R)-1,2-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethoxy]acetate
CID 11260368
tert-butyl (2S)-2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 134944886
tert-butyl (2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidine-1-carboxylate
CID 11025236

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-5-oxo-2H-pyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-5-oxo-2H-pyrrole-1-carboxylate (CID 10828987) is tert-butyl (2R)-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-5-oxo-2H-pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-5-oxo-2H-pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-5-oxo-2H-pyrrole-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)C=C[C@@H]1[C@H](O)[C@H]1COC(C)(C)O1.
What is the InChIKey of tert-butyl (2R)-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-5-oxo-2H-pyrrole-1-carboxylate?
The InChIKey is NYFLHIAEWKKFKD-FOGDFJRCSA-N. The full InChI is InChI=1S/C15H23NO6/c1-14(2,3)22-13(19)16-9(6-7-11(16)17)12(18)10-8-20-15(4,5)21-10/h6-7,9-10,12,18H,8H2,1-5H3/t9-,10-,12+/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-5-oxo-2H-pyrrole-1-carboxylate?
tert-butyl (2R)-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-5-oxo-2H-pyrrole-1-carboxylate has a molecular weight of 313.35 g/mol, XLogP of 1.20, 2 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)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-5-oxo-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 10828987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).