tert-butyl 4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate

C17H31N3O6 — CID 22458483

IUPACtert-butyl 4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N(C(=O)CN)C(=O)OC(C)(C)C)CC1CO
InChIInChI=1S/C17H31N3O6/c1-16(2,3)25-14(23)19-9-11(7-12(19)10-21)20(13(22)8-18)15(24)26-17(4,5)6/h11-12,21H,7-10,18H2,1-6H3
InChIKeyHGDAKJMHIPMPLR-UHFFFAOYSA-N
MW373.45 g/mol
LogP1.08
Rot. Bonds3

About tert-butyl 4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate

tert-butyl 4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 22458483) has the molecular formula C17H31N3O6 and a molecular weight of 373.45 g/mol. Its IUPAC name is tert-butyl 4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID22458483
Molecular FormulaC17H31N3O6
Molecular Weight373.45 g/mol
Exact Mass373.22
IUPAC Nametert-butyl 4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N(C(=O)CN)C(=O)OC(C)(C)C)CC1CO
InChIInChI=1S/C17H31N3O6/c1-16(2,3)25-14(23)19-9-11(7-12(19)10-21)20(13(22)8-18)15(24)26-17(4,5)6/h11-12,21H,7-10,18H2,1-6H3
InChIKeyHGDAKJMHIPMPLR-UHFFFAOYSA-N
XLogP1.08
TPSA122.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 54035095
tert-butyl (2S,4S)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 69333213
tert-butyl 4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(4-phenylphenoxy)methyl]pyrrolidine-1-carboxylate
CID 22458710
tert-butyl (2R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 130614753
tert-butyl (2S,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(4-anilinophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 70177183
tert-butyl (2R)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 54350495
tert-butyl (2S,4S)-2-(hydroxymethyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 51358557
tert-butyl (2R,4R)-2-(hydroxymethyl)-4-(trideuteriomethoxy)pyrrolidine-1-carboxylate
CID 171934867
tert-butyl 2-(hydroxymethyl)-4-(methylamino)pyrrolidine-1-carboxylate
CID 52911109
tert-butyl (2S,4S)-2-(hydroxymethyl)-4-(methylamino)pyrrolidine-1-carboxylate
CID 53484855
tert-butyl 2-(hydroxymethyl)-4-trimethylsilyloxypyrrolidine-1-carboxylate
CID 139708119
tert-butyl (2S,4S)-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 66970916

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 22458483) is tert-butyl 4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(N(C(=O)CN)C(=O)OC(C)(C)C)CC1CO.
What is the InChIKey of tert-butyl 4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is HGDAKJMHIPMPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O6/c1-16(2,3)25-14(23)19-9-11(7-12(19)10-21)20(13(22)8-18)15(24)26-17(4,5)6/h11-12,21H,7-10,18H2,1-6H3.
What are the key properties of tert-butyl 4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
tert-butyl 4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 373.45 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 22458483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).