tert-butyl (2S,4R)-2-carbamoyl-4-[(8-hydroxy-8-methoxyoctanoyl)amino]pyrrolidine-1-carboxylate

C19H35N3O6 — CID 168872932

IUPACtert-butyl (2S,4R)-2-carbamoyl-4-[(8-hydroxy-8-methoxyoctanoyl)amino]pyrrolidine-1-carboxylate
SMILESCOC(O)CCCCCCC(=O)N[C@@H]1C[C@@H](C(N)=O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H35N3O6/c1-19(2,3)28-18(26)22-12-13(11-14(22)17(20)25)21-15(23)9-7-5-6-8-10-16(24)27-4/h13-14,16,24H,5-12H2,1-4H3,(H2,20,25)(H,21,23)/t13-,14+,16?/m1/s1
InChIKeyBWLKDUFSWXXQDB-CNYCQXTOSA-N
MW401.50 g/mol
LogP1.27
Rot. Bonds10

About tert-butyl (2S,4R)-2-carbamoyl-4-[(8-hydroxy-8-methoxyoctanoyl)amino]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-carbamoyl-4-[(8-hydroxy-8-methoxyoctanoyl)amino]pyrrolidine-1-carboxylate (PubChem CID 168872932) has the molecular formula C19H35N3O6 and a molecular weight of 401.50 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-carbamoyl-4-[(8-hydroxy-8-methoxyoctanoyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-carbamoyl-4-[(8-hydroxy-8-methoxyoctanoyl)amino]pyrrolidine-1-carboxylate
PubChem CID168872932
Molecular FormulaC19H35N3O6
Molecular Weight401.50 g/mol
Exact Mass401.25
IUPAC Nametert-butyl (2S,4R)-2-carbamoyl-4-[(8-hydroxy-8-methoxyoctanoyl)amino]pyrrolidine-1-carboxylate
SMILESCOC(O)CCCCCCC(=O)N[C@@H]1C[C@@H](C(N)=O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H35N3O6/c1-19(2,3)28-18(26)22-12-13(11-14(22)17(20)25)21-15(23)9-7-5-6-8-10-16(24)27-4/h13-14,16,24H,5-12H2,1-4H3,(H2,20,25)(H,21,23)/t13-,14+,16?/m1/s1
InChIKeyBWLKDUFSWXXQDB-CNYCQXTOSA-N
XLogP1.27
TPSA131.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 2-O-ethyl (2S)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]pyrrolidine-1,2-dicarboxylate
CID 70333018
tert-butyl (2S)-2-carbamoyl-4-hydroxypyrrolidine-1-carboxylate
CID 67557534
tert-butyl (2S,4S)-4-amino-2-carbamoylpyrrolidine-1-carboxylate
CID 21308807
tert-butyl (2S,4R)-2-carbamoyl-4-carbamoyloxypyrrolidine-1-carboxylate
CID 56632300
tert-butyl (2S,4S)-2-carbamothioyl-4-fluoropyrrolidine-1-carboxylate
CID 88899008
1-O-tert-butyl 2-O-methyl (4R)-4-carbamothioylpyrrolidine-1,2-dicarboxylate
CID 170299525
1-O-tert-butyl 2-O-methyl (2S,4S)-4-benzamidopyrrolidine-1,2-dicarboxylate;ethane
CID 143708542
tert-butyl (2S,4S)-2-(2,3-dihydro-1H-inden-5-ylcarbamoyl)-4-(4-phenylbutanoylamino)pyrrolidine-1-carboxylate
CID 70174260
[(3S,5R)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium
CID 7200859
1-O-tert-butyl 2-O-methyl (2S,4S)-4-iodopyrrolidine-1,2-dicarboxylate
CID 11002744
1-O-tert-butyl 2-O-methyl (2R,4R)-4-aminopyrrolidine-1,2-dicarboxylate
CID 7128407
1-O-tert-butyl 2-O-methyl (4S)-4-methoxypyrrolidine-1,2-dicarboxylate
CID 112547208

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-carbamoyl-4-[(8-hydroxy-8-methoxyoctanoyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-carbamoyl-4-[(8-hydroxy-8-methoxyoctanoyl)amino]pyrrolidine-1-carboxylate (CID 168872932) is tert-butyl (2S,4R)-2-carbamoyl-4-[(8-hydroxy-8-methoxyoctanoyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-carbamoyl-4-[(8-hydroxy-8-methoxyoctanoyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-carbamoyl-4-[(8-hydroxy-8-methoxyoctanoyl)amino]pyrrolidine-1-carboxylate is COC(O)CCCCCCC(=O)N[C@@H]1C[C@@H](C(N)=O)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S,4R)-2-carbamoyl-4-[(8-hydroxy-8-methoxyoctanoyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is BWLKDUFSWXXQDB-CNYCQXTOSA-N. The full InChI is InChI=1S/C19H35N3O6/c1-19(2,3)28-18(26)22-12-13(11-14(22)17(20)25)21-15(23)9-7-5-6-8-10-16(24)27-4/h13-14,16,24H,5-12H2,1-4H3,(H2,20,25)(H,21,23)/t13-,14+,16?/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-carbamoyl-4-[(8-hydroxy-8-methoxyoctanoyl)amino]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-carbamoyl-4-[(8-hydroxy-8-methoxyoctanoyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 401.50 g/mol, XLogP of 1.27, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-carbamoyl-4-[(8-hydroxy-8-methoxyoctanoyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 168872932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).