tert-butyl (2S)-2-[(S)-hydroxy(naphthalen-2-yl)methyl]-5-oxo-2H-pyrrole-1-carboxylate

C20H21NO4 — CID 102297484

IUPACtert-butyl (2S)-2-[(S)-hydroxy(naphthalen-2-yl)methyl]-5-oxo-2H-pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C=C[C@H]1[C@@H](O)c1ccc2ccccc2c1
InChIInChI=1S/C20H21NO4/c1-20(2,3)25-19(24)21-16(10-11-17(21)22)18(23)15-9-8-13-6-4-5-7-14(13)12-15/h4-12,16,18,23H,1-3H3/t16-,18-/m0/s1
InChIKeySGOAPIINBINWKY-WMZOPIPTSA-N
MW339.39 g/mol
LogP3.58
Rot. Bonds2

About tert-butyl (2S)-2-[(S)-hydroxy(naphthalen-2-yl)methyl]-5-oxo-2H-pyrrole-1-carboxylate

tert-butyl (2S)-2-[(S)-hydroxy(naphthalen-2-yl)methyl]-5-oxo-2H-pyrrole-1-carboxylate (PubChem CID 102297484) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(S)-hydroxy(naphthalen-2-yl)methyl]-5-oxo-2H-pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(S)-hydroxy(naphthalen-2-yl)methyl]-5-oxo-2H-pyrrole-1-carboxylate
PubChem CID102297484
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Nametert-butyl (2S)-2-[(S)-hydroxy(naphthalen-2-yl)methyl]-5-oxo-2H-pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C=C[C@H]1[C@@H](O)c1ccc2ccccc2c1
InChIInChI=1S/C20H21NO4/c1-20(2,3)25-19(24)21-16(10-11-17(21)22)18(23)15-9-8-13-6-4-5-7-14(13)12-15/h4-12,16,18,23H,1-3H3/t16-,18-/m0/s1
InChIKeySGOAPIINBINWKY-WMZOPIPTSA-N
XLogP3.58
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-[(1R)-1-hydroxyethyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 130866312
tert-butyl (2S)-2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 134944886
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 (2R)-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 10828987
tert-butyl 2-[hydroxy(diphenyl)methyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 139246468
tert-butyl 2-[1-(4-methylphenyl)-2-(3-oxocyclohexen-1-yl)ethyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 122207739
tert-butyl 2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 102519191
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-naphthalen-2-ylacetic acid
CID 2762256
tert-butyl (2R)-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 101499858
tert-butyl N-(1-naphthalen-2-ylethyl)carbamate
CID 70974235
tert-butyl (2R)-2-[(1R,2S)-2-methoxy-2-methyl-1-(tritylsulfanylamino)butyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 10166888

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(S)-hydroxy(naphthalen-2-yl)methyl]-5-oxo-2H-pyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(S)-hydroxy(naphthalen-2-yl)methyl]-5-oxo-2H-pyrrole-1-carboxylate (CID 102297484) is tert-butyl (2S)-2-[(S)-hydroxy(naphthalen-2-yl)methyl]-5-oxo-2H-pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(S)-hydroxy(naphthalen-2-yl)methyl]-5-oxo-2H-pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(S)-hydroxy(naphthalen-2-yl)methyl]-5-oxo-2H-pyrrole-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)C=C[C@H]1[C@@H](O)c1ccc2ccccc2c1.
What is the InChIKey of tert-butyl (2S)-2-[(S)-hydroxy(naphthalen-2-yl)methyl]-5-oxo-2H-pyrrole-1-carboxylate?
The InChIKey is SGOAPIINBINWKY-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H21NO4/c1-20(2,3)25-19(24)21-16(10-11-17(21)22)18(23)15-9-8-13-6-4-5-7-14(13)12-15/h4-12,16,18,23H,1-3H3/t16-,18-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(S)-hydroxy(naphthalen-2-yl)methyl]-5-oxo-2H-pyrrole-1-carboxylate?
tert-butyl (2S)-2-[(S)-hydroxy(naphthalen-2-yl)methyl]-5-oxo-2H-pyrrole-1-carboxylate has a molecular weight of 339.39 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(S)-hydroxy(naphthalen-2-yl)methyl]-5-oxo-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 102297484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).