tert-butyl (2S,5R)-1-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-formylpyrrolidine-2-carboxylate

C18H31N3O6 — CID 164791737

IUPACtert-butyl (2S,5R)-1-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-formylpyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H](CN)C(=O)N1[C@@H](C=O)CC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C18H31N3O6/c1-17(2,3)26-15(24)13-8-7-11(10-22)21(13)14(23)12(9-19)20-16(25)27-18(4,5)6/h10-13H,7-9,19H2,1-6H3,(H,20,25)/t11-,12+,13+/m1/s1
InChIKeyQMAOWDINNVEMCF-AGIUHOORSA-N
MW385.46 g/mol
LogP0.74
Rot. Bonds5

About tert-butyl (2S,5R)-1-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-formylpyrrolidine-2-carboxylate

tert-butyl (2S,5R)-1-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-formylpyrrolidine-2-carboxylate (PubChem CID 164791737) has the molecular formula C18H31N3O6 and a molecular weight of 385.46 g/mol. Its IUPAC name is tert-butyl (2S,5R)-1-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-formylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-1-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-formylpyrrolidine-2-carboxylate
PubChem CID164791737
Molecular FormulaC18H31N3O6
Molecular Weight385.46 g/mol
Exact Mass385.22
IUPAC Nametert-butyl (2S,5R)-1-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-formylpyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H](CN)C(=O)N1[C@@H](C=O)CC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C18H31N3O6/c1-17(2,3)26-15(24)13-8-7-11(10-22)21(13)14(23)12(9-19)20-16(25)27-18(4,5)6/h10-13H,7-9,19H2,1-6H3,(H,20,25)/t11-,12+,13+/m1/s1
InChIKeyQMAOWDINNVEMCF-AGIUHOORSA-N
XLogP0.74
TPSA128.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S,5S)-5-formylpyrrolidine-1,2-dicarboxylate
CID 10445185
(2S,5R)-5-ethenyl-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidine-2-carboxylic acid
CID 176805842
methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(2-oxoethyl)pyrrolidine-2-carboxylate
CID 58159037
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7020984
tert-butyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 3063137
tert-butyl (4S,7S,9aR)-4-methyl-5-oxo-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-7-carboxylate;tert-butyl (2S,5R)-1-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-formylpyrrolidine-2-carboxylate;tert-butyl (2S,5S)-5-ethenyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate;tert-butyl (2S,5S)-5-ethenylpyrrolidine-2-carboxylate;7-O-tert-butyl 2-O-(9H-fluoren-9-ylmethyl) (4S,7S,9aR)-4-amino-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2,7-dicarboxylate;7-O-tert-butyl 2-O-(9H-fluoren-9-ylmethyl) (4S,7S,9aR)-4-methyl-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2,7-dicarboxylate;tert-butyl (2S,5R)-5-formyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 164963044
tert-butyl (2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101268797
tert-butyl N-[(2S)-1-[(2R,5S)-2-tert-butyl-5-(methylcarbamoyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10787008
(2R)-5-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 165163536
methyl (2S,6R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]-6-prop-2-enylpiperidine-2-carboxylate
CID 58741984
tert-butyl (5S)-2-formyl-5-[2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-1-carboxylate
CID 155280476
cyclopropyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 159673903

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-1-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-formylpyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-1-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-formylpyrrolidine-2-carboxylate (CID 164791737) is tert-butyl (2S,5R)-1-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-formylpyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-1-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-formylpyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-1-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-formylpyrrolidine-2-carboxylate is CC(C)(C)OC(=O)N[C@@H](CN)C(=O)N1[C@@H](C=O)CC[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,5R)-1-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-formylpyrrolidine-2-carboxylate?
The InChIKey is QMAOWDINNVEMCF-AGIUHOORSA-N. The full InChI is InChI=1S/C18H31N3O6/c1-17(2,3)26-15(24)13-8-7-11(10-22)21(13)14(23)12(9-19)20-16(25)27-18(4,5)6/h10-13H,7-9,19H2,1-6H3,(H,20,25)/t11-,12+,13+/m1/s1.
What are the key properties of tert-butyl (2S,5R)-1-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-formylpyrrolidine-2-carboxylate?
tert-butyl (2S,5R)-1-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-formylpyrrolidine-2-carboxylate has a molecular weight of 385.46 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-1-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-formylpyrrolidine-2-carboxylate is sourced from PubChem (CID 164791737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).