tert-butyl (2S)-4,4-dimethyl-2-(naphthalen-2-ylmethyl)pyrrolidine-1-carboxylate

C22H29NO2 — CID 102042513

IUPACtert-butyl (2S)-4,4-dimethyl-2-(naphthalen-2-ylmethyl)pyrrolidine-1-carboxylate
SMILESCC1(C)C[C@H](Cc2ccc3ccccc3c2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H29NO2/c1-21(2,3)25-20(24)23-15-22(4,5)14-19(23)13-16-10-11-17-8-6-7-9-18(17)12-16/h6-12,19H,13-15H2,1-5H3/t19-/m0/s1
InChIKeyBLAOJYKIVVTKFB-IBGZPJMESA-N
MW339.48 g/mol
LogP5.42
Rot. Bonds2

About tert-butyl (2S)-4,4-dimethyl-2-(naphthalen-2-ylmethyl)pyrrolidine-1-carboxylate

tert-butyl (2S)-4,4-dimethyl-2-(naphthalen-2-ylmethyl)pyrrolidine-1-carboxylate (PubChem CID 102042513) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is tert-butyl (2S)-4,4-dimethyl-2-(naphthalen-2-ylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4,4-dimethyl-2-(naphthalen-2-ylmethyl)pyrrolidine-1-carboxylate
PubChem CID102042513
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Nametert-butyl (2S)-4,4-dimethyl-2-(naphthalen-2-ylmethyl)pyrrolidine-1-carboxylate
SMILESCC1(C)C[C@H](Cc2ccc3ccccc3c2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H29NO2/c1-21(2,3)25-20(24)23-15-22(4,5)14-19(23)13-16-10-11-17-8-6-7-9-18(17)12-16/h6-12,19H,13-15H2,1-5H3/t19-/m0/s1
InChIKeyBLAOJYKIVVTKFB-IBGZPJMESA-N
XLogP5.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.48
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 4,4-dimethyl-2-(2-methylphenyl)pyrrolidine-1-carboxylate
CID 164551205
tert-butyl 4-(2-naphthalen-2-ylacetyl)piperazine-1-carboxylate
CID 140993282
tert-butyl 7-hydroxy-7-(naphthalen-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963158
tert-butyl 3-methyl-3-(naphthalene-2-carbonyl)azetidine-1-carboxylate
CID 168787887
tert-butyl (2R,4S)-4-(naphthalen-2-ylmethoxy)-2-prop-2-enylpyrrolidine-1-carboxylate
CID 11845448
tert-butyl (2R,4R)-2-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)-4-(naphthalen-2-ylmethoxy)pyrrolidine-1-carboxylate
CID 11845998
tert-butyl 3-[[(2-naphthalen-2-ylacetyl)amino]methyl]azetidine-1-carboxylate
CID 167461978
tert-butyl (2S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpiperidine-1-carboxylate
CID 155765912
tert-butyl 3-(2-naphthalen-2-ylacetyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171948961
tert-butyl 6-(naphthalen-2-ylmethyl)-4-oxo-2,3-dihydroquinoline-1-carboxylate
CID 134338854
tert-butyl 4-[(dibenzylamino)methyl]-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 166873623
2-O-benzyl 1-O-tert-butyl (2R,4S)-4-(naphthalen-2-ylmethyl)-5-oxopyrrolidine-1,2-dicarboxylate
CID 150681738

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4,4-dimethyl-2-(naphthalen-2-ylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4,4-dimethyl-2-(naphthalen-2-ylmethyl)pyrrolidine-1-carboxylate (CID 102042513) is tert-butyl (2S)-4,4-dimethyl-2-(naphthalen-2-ylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4,4-dimethyl-2-(naphthalen-2-ylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4,4-dimethyl-2-(naphthalen-2-ylmethyl)pyrrolidine-1-carboxylate is CC1(C)C[C@H](Cc2ccc3ccccc3c2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S)-4,4-dimethyl-2-(naphthalen-2-ylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is BLAOJYKIVVTKFB-IBGZPJMESA-N. The full InChI is InChI=1S/C22H29NO2/c1-21(2,3)25-20(24)23-15-22(4,5)14-19(23)13-16-10-11-17-8-6-7-9-18(17)12-16/h6-12,19H,13-15H2,1-5H3/t19-/m0/s1.
What are the key properties of tert-butyl (2S)-4,4-dimethyl-2-(naphthalen-2-ylmethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-4,4-dimethyl-2-(naphthalen-2-ylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 339.48 g/mol, XLogP of 5.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4,4-dimethyl-2-(naphthalen-2-ylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 102042513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).