1-O-tert-butyl 2-O-methyl 4-naphthalen-1-yloxypyrrolidine-1,2-dicarboxylate

C21H25NO5 — CID 23595758

IUPAC1-O-tert-butyl 2-O-methyl 4-naphthalen-1-yloxypyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1CC(Oc2cccc3ccccc23)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H25NO5/c1-21(2,3)27-20(24)22-13-15(12-17(22)19(23)25-4)26-18-11-7-9-14-8-5-6-10-16(14)18/h5-11,15,17H,12-13H2,1-4H3
InChIKeyIYAAIVAUUTYLAD-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.77
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl 4-naphthalen-1-yloxypyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 4-naphthalen-1-yloxypyrrolidine-1,2-dicarboxylate (PubChem CID 23595758) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 4-naphthalen-1-yloxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 4-naphthalen-1-yloxypyrrolidine-1,2-dicarboxylate
PubChem CID23595758
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name1-O-tert-butyl 2-O-methyl 4-naphthalen-1-yloxypyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1CC(Oc2cccc3ccccc23)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H25NO5/c1-21(2,3)27-20(24)22-13-15(12-17(22)19(23)25-4)26-18-11-7-9-14-8-5-6-10-16(14)18/h5-11,15,17H,12-13H2,1-4H3
InChIKeyIYAAIVAUUTYLAD-UHFFFAOYSA-N
XLogP3.77
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-4-[(Naphthalen-2-yl)oxy]-L-proline
CID 12849531
(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(tert-butoxycarbonylamino)-3,3-dimethyl-butanoyl]-4-(1-naphthyloxy)pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarboxylic acid
CID 16076980
(2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-naphthalen-2-yloxypyrrolidine-2-carboxylic acid
CID 12849581
tert-butyl (4S)-2,2-dimethyl-4-(naphthalen-2-yloxymethyl)-1,3-oxazolidine-3-carboxylate
CID 74223263
tert-butyl (4S)-2,2-dimethyl-4-(naphthalen-1-yloxymethyl)-1,3-oxazolidine-3-carboxylate
CID 74223264
(S)-1-Methyl-2-(naphthalen-1-yloxymethyl)-pyrrolidine
CID 44313460
(1S,2R)-1-[[(2S,4R)-1-[(2S)-2-(tert-butoxycarbonylamino)-3,3-dimethyl-butanoyl]-4-(1-naphthyloxy)pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarboxylic acid
CID 16076979
(R)-1-[[5-[2-[(R)-2-Carboxy-pyrrolidin-1-yl]-2-oxo-ethoxy]-naphthalen-1-yloxy]-acetyl]-pyrrolidine-2-carboxylic acid
CID 54288445
Acetamide, N-(2-(acetyloxy)-3-(1-naphthalenyloxy)propyl)-N-(1-methylethyl)-
CID 155467
(2S,4S)-1-{[(9H-fluoren-9-yl)methoxy]carbonyl}-4-phenoxypyrrolidine-2-carboxylic acid
CID 45356726
(4R)-4-hydroxy-1-[(2-isopropoxy-1-naphthyl)methyl]-L-proline
CID 77093083
(1R)-1-[[(2S,4R)-1-[(2S)-2-(tert-butoxycarbonylamino)-3,3-dimethyl-butanoyl]-4-(1-naphthyloxy)pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarboxylic acid
CID 86576017

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 4-naphthalen-1-yloxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 4-naphthalen-1-yloxypyrrolidine-1,2-dicarboxylate (CID 23595758) is 1-O-tert-butyl 2-O-methyl 4-naphthalen-1-yloxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 4-naphthalen-1-yloxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 4-naphthalen-1-yloxypyrrolidine-1,2-dicarboxylate is COC(=O)C1CC(Oc2cccc3ccccc23)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 4-naphthalen-1-yloxypyrrolidine-1,2-dicarboxylate?
The InChIKey is IYAAIVAUUTYLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-21(2,3)27-20(24)22-13-15(12-17(22)19(23)25-4)26-18-11-7-9-14-8-5-6-10-16(14)18/h5-11,15,17H,12-13H2,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 4-naphthalen-1-yloxypyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 4-naphthalen-1-yloxypyrrolidine-1,2-dicarboxylate has a molecular weight of 371.43 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 4-naphthalen-1-yloxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 23595758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).