2-O-tert-butyl 4-O-methyl (2R,4S)-1-[2-(benzylamino)ethyl]-4-methylpyrrolidine-2,4-dicarboxylate

C21H32N2O4 — CID 11079339

IUPAC2-O-tert-butyl 4-O-methyl (2R,4S)-1-[2-(benzylamino)ethyl]-4-methylpyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@@]1(C)C[C@H](C(=O)OC(C)(C)C)N(CCNCc2ccccc2)C1
InChIInChI=1S/C21H32N2O4/c1-20(2,3)27-18(24)17-13-21(4,19(25)26-5)15-23(17)12-11-22-14-16-9-7-6-8-10-16/h6-10,17,22H,11-15H2,1-5H3/t17-,21+/m1/s1
InChIKeyNKOWPSKWKRNALL-UTKZUKDTSA-N
MW376.50 g/mol
LogP2.37
Rot. Bonds7

About 2-O-tert-butyl 4-O-methyl (2R,4S)-1-[2-(benzylamino)ethyl]-4-methylpyrrolidine-2,4-dicarboxylate

2-O-tert-butyl 4-O-methyl (2R,4S)-1-[2-(benzylamino)ethyl]-4-methylpyrrolidine-2,4-dicarboxylate (PubChem CID 11079339) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-O-tert-butyl 4-O-methyl (2R,4S)-1-[2-(benzylamino)ethyl]-4-methylpyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 4-O-methyl (2R,4S)-1-[2-(benzylamino)ethyl]-4-methylpyrrolidine-2,4-dicarboxylate
PubChem CID11079339
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Name2-O-tert-butyl 4-O-methyl (2R,4S)-1-[2-(benzylamino)ethyl]-4-methylpyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@@]1(C)C[C@H](C(=O)OC(C)(C)C)N(CCNCc2ccccc2)C1
InChIInChI=1S/C21H32N2O4/c1-20(2,3)27-18(24)17-13-21(4,19(25)26-5)15-23(17)12-11-22-14-16-9-7-6-8-10-16/h6-10,17,22H,11-15H2,1-5H3/t17-,21+/m1/s1
InChIKeyNKOWPSKWKRNALL-UTKZUKDTSA-N
XLogP2.37
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-O-tert-butyl 7-O-methyl 1-benzyl-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate
CID 85358726
tert-butyl 1-benzylaziridine-2-carboxylate
CID 14666509
tert-butyl 3-(benzylamino)propanoate
CID 10776134
1-O-tert-butyl 3-O-methyl 3-methyl-5-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylate
CID 167358683
tert-butyl N-[2-(benzylamino)ethyl]carbamate;hydrochloride
CID 14418525
2-O-tert-butyl 4-O-methyl (2R,4S)-1-[(1R)-2-(benzylamino)-1-phenylethyl]pyrrolidine-2,4-dicarboxylate
CID 10873850
tert-butyl N-[2-(benzylamino)ethyl]-N-tert-butylcarbamate
CID 107444459
2-O-tert-butyl 4-O-methyl (2R,4R,5R)-5-acetamido-1-benzyl-5-methylpyrrolidine-2,4-dicarboxylate
CID 57218901
2-O-tert-butyl 8-O-methyl 6-benzyl-6-azaspiro[3.4]octane-2,8-dicarboxylate
CID 177454583
3-(benzylamino)propyl tert-butyl carbonate
CID 82533606
tert-butyl N-[6-(benzylamino)hexyl]carbamate
CID 10913810
tert-butyl 3-[(benzylamino)methyl]azetidine-1-carboxylate
CID 53415255

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 4-O-methyl (2R,4S)-1-[2-(benzylamino)ethyl]-4-methylpyrrolidine-2,4-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 4-O-methyl (2R,4S)-1-[2-(benzylamino)ethyl]-4-methylpyrrolidine-2,4-dicarboxylate (CID 11079339) is 2-O-tert-butyl 4-O-methyl (2R,4S)-1-[2-(benzylamino)ethyl]-4-methylpyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 4-O-methyl (2R,4S)-1-[2-(benzylamino)ethyl]-4-methylpyrrolidine-2,4-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 4-O-methyl (2R,4S)-1-[2-(benzylamino)ethyl]-4-methylpyrrolidine-2,4-dicarboxylate is COC(=O)[C@@]1(C)C[C@H](C(=O)OC(C)(C)C)N(CCNCc2ccccc2)C1.
What is the InChIKey of 2-O-tert-butyl 4-O-methyl (2R,4S)-1-[2-(benzylamino)ethyl]-4-methylpyrrolidine-2,4-dicarboxylate?
The InChIKey is NKOWPSKWKRNALL-UTKZUKDTSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-20(2,3)27-18(24)17-13-21(4,19(25)26-5)15-23(17)12-11-22-14-16-9-7-6-8-10-16/h6-10,17,22H,11-15H2,1-5H3/t17-,21+/m1/s1.
What are the key properties of 2-O-tert-butyl 4-O-methyl (2R,4S)-1-[2-(benzylamino)ethyl]-4-methylpyrrolidine-2,4-dicarboxylate?
2-O-tert-butyl 4-O-methyl (2R,4S)-1-[2-(benzylamino)ethyl]-4-methylpyrrolidine-2,4-dicarboxylate has a molecular weight of 376.50 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 4-O-methyl (2R,4S)-1-[2-(benzylamino)ethyl]-4-methylpyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 11079339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).