tert-butyl (2S)-2-benzyl-3-(naphthalen-1-ylmethoxy)-5-oxo-2H-pyrrole-1-carboxylate

C27H27NO4 — CID 137492019

IUPACtert-butyl (2S)-2-benzyl-3-(naphthalen-1-ylmethoxy)-5-oxo-2H-pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C=C(OCc2cccc3ccccc23)[C@@H]1Cc1ccccc1
InChIInChI=1S/C27H27NO4/c1-27(2,3)32-26(30)28-23(16-19-10-5-4-6-11-19)24(17-25(28)29)31-18-21-14-9-13-20-12-7-8-15-22(20)21/h4-15,17,23H,16,18H2,1-3H3/t23-/m0/s1
InChIKeyJAALJLORPPNLGY-QHCPKHFHSA-N
MW429.52 g/mol
LogP5.63
Rot. Bonds5

About tert-butyl (2S)-2-benzyl-3-(naphthalen-1-ylmethoxy)-5-oxo-2H-pyrrole-1-carboxylate

tert-butyl (2S)-2-benzyl-3-(naphthalen-1-ylmethoxy)-5-oxo-2H-pyrrole-1-carboxylate (PubChem CID 137492019) has the molecular formula C27H27NO4 and a molecular weight of 429.52 g/mol. Its IUPAC name is tert-butyl (2S)-2-benzyl-3-(naphthalen-1-ylmethoxy)-5-oxo-2H-pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-benzyl-3-(naphthalen-1-ylmethoxy)-5-oxo-2H-pyrrole-1-carboxylate
PubChem CID137492019
Molecular FormulaC27H27NO4
Molecular Weight429.52 g/mol
Exact Mass429.19
IUPAC Nametert-butyl (2S)-2-benzyl-3-(naphthalen-1-ylmethoxy)-5-oxo-2H-pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C=C(OCc2cccc3ccccc23)[C@@H]1Cc1ccccc1
InChIInChI=1S/C27H27NO4/c1-27(2,3)32-26(30)28-23(16-19-10-5-4-6-11-19)24(17-25(28)29)31-18-21-14-9-13-20-12-7-8-15-22(20)21/h4-15,17,23H,16,18H2,1-3H3/t23-/m0/s1
InChIKeyJAALJLORPPNLGY-QHCPKHFHSA-N
XLogP5.63
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 137492075
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tert-butyl (2S)-2-benzyl-4-oxoazetidine-1-carboxylate
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tert-butyl (2S)-2-benzyl-3-hydroxy-5-oxo-4-propanoyl-2H-pyrrole-1-carboxylate
CID 155538449
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tert-butyl (3S,5R)-5-benzyl-3-methyl-2-oxopyrrolidine-1-carboxylate
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tert-butyl 1-benzyl-6-bromo-3-oxo-1H-isoindole-2-carboxylate
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1-O-tert-butyl 2-O-(naphthalen-1-ylmethyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 11908656
tert-butyl (4S,5S)-4-benzyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-1,3-oxazolidine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-benzyl-3-(naphthalen-1-ylmethoxy)-5-oxo-2H-pyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-benzyl-3-(naphthalen-1-ylmethoxy)-5-oxo-2H-pyrrole-1-carboxylate (CID 137492019) is tert-butyl (2S)-2-benzyl-3-(naphthalen-1-ylmethoxy)-5-oxo-2H-pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-benzyl-3-(naphthalen-1-ylmethoxy)-5-oxo-2H-pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-benzyl-3-(naphthalen-1-ylmethoxy)-5-oxo-2H-pyrrole-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)C=C(OCc2cccc3ccccc23)[C@@H]1Cc1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-benzyl-3-(naphthalen-1-ylmethoxy)-5-oxo-2H-pyrrole-1-carboxylate?
The InChIKey is JAALJLORPPNLGY-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H27NO4/c1-27(2,3)32-26(30)28-23(16-19-10-5-4-6-11-19)24(17-25(28)29)31-18-21-14-9-13-20-12-7-8-15-22(20)21/h4-15,17,23H,16,18H2,1-3H3/t23-/m0/s1.
What are the key properties of tert-butyl (2S)-2-benzyl-3-(naphthalen-1-ylmethoxy)-5-oxo-2H-pyrrole-1-carboxylate?
tert-butyl (2S)-2-benzyl-3-(naphthalen-1-ylmethoxy)-5-oxo-2H-pyrrole-1-carboxylate has a molecular weight of 429.52 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-benzyl-3-(naphthalen-1-ylmethoxy)-5-oxo-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 137492019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).