tert-butyl 5-[2-(aminomethyl)butyl]-1-benzyl-4-[methyl(phenylmethoxycarbonyl)amino]pyrrolidine-2-carboxylate

C30H43N3O4 — CID 70161832

IUPACtert-butyl 5-[2-(aminomethyl)butyl]-1-benzyl-4-[methyl(phenylmethoxycarbonyl)amino]pyrrolidine-2-carboxylate
SMILESCCC(CN)CC1C(N(C)C(=O)OCc2ccccc2)CC(C(=O)OC(C)(C)C)N1Cc1ccccc1
InChIInChI=1S/C30H43N3O4/c1-6-22(19-31)17-26-25(32(5)29(35)36-21-24-15-11-8-12-16-24)18-27(28(34)37-30(2,3)4)33(26)20-23-13-9-7-10-14-23/h7-16,22,25-27H,6,17-21,31H2,1-5H3
InChIKeyGHHLGVLTLFOSKQ-UHFFFAOYSA-N
MW509.69 g/mol
LogP4.98
Rot. Bonds10

About tert-butyl 5-[2-(aminomethyl)butyl]-1-benzyl-4-[methyl(phenylmethoxycarbonyl)amino]pyrrolidine-2-carboxylate

tert-butyl 5-[2-(aminomethyl)butyl]-1-benzyl-4-[methyl(phenylmethoxycarbonyl)amino]pyrrolidine-2-carboxylate (PubChem CID 70161832) has the molecular formula C30H43N3O4 and a molecular weight of 509.69 g/mol. Its IUPAC name is tert-butyl 5-[2-(aminomethyl)butyl]-1-benzyl-4-[methyl(phenylmethoxycarbonyl)amino]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[2-(aminomethyl)butyl]-1-benzyl-4-[methyl(phenylmethoxycarbonyl)amino]pyrrolidine-2-carboxylate
PubChem CID70161832
Molecular FormulaC30H43N3O4
Molecular Weight509.69 g/mol
Exact Mass509.33
IUPAC Nametert-butyl 5-[2-(aminomethyl)butyl]-1-benzyl-4-[methyl(phenylmethoxycarbonyl)amino]pyrrolidine-2-carboxylate
SMILESCCC(CN)CC1C(N(C)C(=O)OCc2ccccc2)CC(C(=O)OC(C)(C)C)N1Cc1ccccc1
InChIInChI=1S/C30H43N3O4/c1-6-22(19-31)17-26-25(32(5)29(35)36-21-24-15-11-8-12-16-24)18-27(28(34)37-30(2,3)4)33(26)20-23-13-9-7-10-14-23/h7-16,22,25-27H,6,17-21,31H2,1-5H3
InChIKeyGHHLGVLTLFOSKQ-UHFFFAOYSA-N
XLogP4.98
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.69
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-O-benzyl 4-O-tert-butyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654390
dibenzyl 1-benzylazetidine-2,4-dicarboxylate
CID 14654391
tert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-1-benzyl-4-(dimethylcarbamoyl)pyrrolidine-2-carboxylate
CID 57170667
benzyl N-[(3S)-3,4-dihydroxycyclopentyl]-N-methylcarbamate
CID 144529181
tert-butyl (2R,4R,5R)-5-(1-acetamido-3-ethylpentyl)-1-benzyl-4-[(1S)-1-hydroxypropyl]pyrrolidine-2-carboxylate
CID 90975267
tert-butyl N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-N-methylcarbamate
CID 91278962
tert-butyl 1-benzylaziridine-2-carboxylate
CID 14666509
tert-butyl (2R,5S)-1-benzyl-5-ethenyl-4-(hydroxymethyl)pyrrolidine-2-carboxylate
CID 11415866
diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
CID 102218591
benzyl (3R,4R)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 164791293
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
1-O-benzyl 2-O,4-O-ditert-butyl (2S,4S)-pyrrolidine-1,2,4-tricarboxylate
CID 172621004

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-(aminomethyl)butyl]-1-benzyl-4-[methyl(phenylmethoxycarbonyl)amino]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl 5-[2-(aminomethyl)butyl]-1-benzyl-4-[methyl(phenylmethoxycarbonyl)amino]pyrrolidine-2-carboxylate (CID 70161832) is tert-butyl 5-[2-(aminomethyl)butyl]-1-benzyl-4-[methyl(phenylmethoxycarbonyl)amino]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[2-(aminomethyl)butyl]-1-benzyl-4-[methyl(phenylmethoxycarbonyl)amino]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl 5-[2-(aminomethyl)butyl]-1-benzyl-4-[methyl(phenylmethoxycarbonyl)amino]pyrrolidine-2-carboxylate is CCC(CN)CC1C(N(C)C(=O)OCc2ccccc2)CC(C(=O)OC(C)(C)C)N1Cc1ccccc1.
What is the InChIKey of tert-butyl 5-[2-(aminomethyl)butyl]-1-benzyl-4-[methyl(phenylmethoxycarbonyl)amino]pyrrolidine-2-carboxylate?
The InChIKey is GHHLGVLTLFOSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O4/c1-6-22(19-31)17-26-25(32(5)29(35)36-21-24-15-11-8-12-16-24)18-27(28(34)37-30(2,3)4)33(26)20-23-13-9-7-10-14-23/h7-16,22,25-27H,6,17-21,31H2,1-5H3.
What are the key properties of tert-butyl 5-[2-(aminomethyl)butyl]-1-benzyl-4-[methyl(phenylmethoxycarbonyl)amino]pyrrolidine-2-carboxylate?
tert-butyl 5-[2-(aminomethyl)butyl]-1-benzyl-4-[methyl(phenylmethoxycarbonyl)amino]pyrrolidine-2-carboxylate has a molecular weight of 509.69 g/mol, XLogP of 4.98, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-(aminomethyl)butyl]-1-benzyl-4-[methyl(phenylmethoxycarbonyl)amino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 70161832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).