1-O-tert-butyl 2-O-(naphthalen-1-ylmethyl) (2S)-pyrrolidine-1,2-dicarboxylate

C21H25NO4 — CID 11908656

IUPAC1-O-tert-butyl 2-O-(naphthalen-1-ylmethyl) (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCc1cccc2ccccc12
InChIInChI=1S/C21H25NO4/c1-21(2,3)26-20(24)22-13-7-12-18(22)19(23)25-14-16-10-6-9-15-8-4-5-11-17(15)16/h4-6,8-11,18H,7,12-14H2,1-3H3/t18-/m0/s1
InChIKeyHQXAOAKWLXTQCL-SFHVURJKSA-N
MW355.43 g/mol
LogP4.28
Rot. Bonds3

About 1-O-tert-butyl 2-O-(naphthalen-1-ylmethyl) (2S)-pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-(naphthalen-1-ylmethyl) (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 11908656) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-(naphthalen-1-ylmethyl) (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-(naphthalen-1-ylmethyl) (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID11908656
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name1-O-tert-butyl 2-O-(naphthalen-1-ylmethyl) (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCc1cccc2ccccc12
InChIInChI=1S/C21H25NO4/c1-21(2,3)26-20(24)22-13-7-12-18(22)19(23)25-14-16-10-6-9-15-8-4-5-11-17(15)16/h4-6,8-11,18H,7,12-14H2,1-3H3/t18-/m0/s1
InChIKeyHQXAOAKWLXTQCL-SFHVURJKSA-N
XLogP4.28
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
1-O-tert-butyl 2-O-[(3-chloro-2-fluorophenyl)methyl] pyrrolidine-1,2-dicarboxylate;propane
CID 145111822
2-O-[2-(benzylamino)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 11908618
benzyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 67890856
CID 155769942
CID 155769942
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
1-O-(2-methylbutan-2-yl) 2-O-[(2-nitrophenyl)methyl] pyrrolidine-1,2-dicarboxylate
CID 58143158
2-O-[(5-acetyl-2-methoxyphenyl)methyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 7569403
1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate
CID 3340153
tert-butyl (2S)-2-[(4S)-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 10787286
tert-butyl (2R)-2-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 35704649
1-O-tert-butyl 2-O-[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 11908637

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-(naphthalen-1-ylmethyl) (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-(naphthalen-1-ylmethyl) (2S)-pyrrolidine-1,2-dicarboxylate (CID 11908656) is 1-O-tert-butyl 2-O-(naphthalen-1-ylmethyl) (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-(naphthalen-1-ylmethyl) (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-(naphthalen-1-ylmethyl) (2S)-pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCc1cccc2ccccc12.
What is the InChIKey of 1-O-tert-butyl 2-O-(naphthalen-1-ylmethyl) (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is HQXAOAKWLXTQCL-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25NO4/c1-21(2,3)26-20(24)22-13-7-12-18(22)19(23)25-14-16-10-6-9-15-8-4-5-11-17(15)16/h4-6,8-11,18H,7,12-14H2,1-3H3/t18-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-(naphthalen-1-ylmethyl) (2S)-pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-(naphthalen-1-ylmethyl) (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 355.43 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-(naphthalen-1-ylmethyl) (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 11908656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).