tert-butyl (2S)-2-carbamoyl-2,3-dihydropyrrole-1-carboxylate;bis(tert-butyl (2R)-2-methyl-2,3-dihydropyrrole-1-carboxylate);formamide

C32H56N6O9 — CID 158217220

IUPACtert-butyl (2S)-2-carbamoyl-2,3-dihydropyrrole-1-carboxylate;bis(tert-butyl (2R)-2-methyl-2,3-dihydropyrrole-1-carboxylate);formamide
SMILESCC(C)(C)OC(=O)N1C=CC[C@H]1C(N)=O.C[C@@H]1CC=CN1C(=O)OC(C)(C)C.C[C@@H]1CC=CN1C(=O)OC(C)(C)C.NC=O.NC=O
InChIInChI=1S/C10H16N2O3.2C10H17NO2.2CH3NO/c1-10(2,3)15-9(14)12-6-4-5-7(12)8(11)13;2*1-8-6-5-7-11(8)9(12)13-10(2,3)4;2*2-1-3/h4,6-7H,5H2,1-3H3,(H2,11,13);2*5,7-8H,6H2,1-4H3;2*1H,(H2,2,3)/t7-;2*8-;;/m011../s1
InChIKeyGCUOJJOGFMVHRL-YKVPYSCLSA-N
MW668.83 g/mol
LogP4.26
Rot. Bonds1

About tert-butyl (2S)-2-carbamoyl-2,3-dihydropyrrole-1-carboxylate;bis(tert-butyl (2R)-2-methyl-2,3-dihydropyrrole-1-carboxylate);formamide

tert-butyl (2S)-2-carbamoyl-2,3-dihydropyrrole-1-carboxylate;bis(tert-butyl (2R)-2-methyl-2,3-dihydropyrrole-1-carboxylate);formamide (PubChem CID 158217220) has the molecular formula C32H56N6O9 and a molecular weight of 668.83 g/mol. Its IUPAC name is tert-butyl (2S)-2-carbamoyl-2,3-dihydropyrrole-1-carboxylate;bis(tert-butyl (2R)-2-methyl-2,3-dihydropyrrole-1-carboxylate);formamide.

Molecular Properties

Compound Nametert-butyl (2S)-2-carbamoyl-2,3-dihydropyrrole-1-carboxylate;bis(tert-butyl (2R)-2-methyl-2,3-dihydropyrrole-1-carboxylate);formamide
PubChem CID158217220
Molecular FormulaC32H56N6O9
Molecular Weight668.83 g/mol
Exact Mass668.41
IUPAC Nametert-butyl (2S)-2-carbamoyl-2,3-dihydropyrrole-1-carboxylate;bis(tert-butyl (2R)-2-methyl-2,3-dihydropyrrole-1-carboxylate);formamide
SMILESCC(C)(C)OC(=O)N1C=CC[C@H]1C(N)=O.C[C@@H]1CC=CN1C(=O)OC(C)(C)C.C[C@@H]1CC=CN1C(=O)OC(C)(C)C.NC=O.NC=O
InChIInChI=1S/C10H16N2O3.2C10H17NO2.2CH3NO/c1-10(2,3)15-9(14)12-6-4-5-7(12)8(11)13;2*1-8-6-5-7-11(8)9(12)13-10(2,3)4;2*2-1-3/h4,6-7H,5H2,1-3H3,(H2,11,13);2*5,7-8H,6H2,1-4H3;2*1H,(H2,2,3)/t7-;2*8-;;/m011../s1
InChIKeyGCUOJJOGFMVHRL-YKVPYSCLSA-N
XLogP4.26
TPSA217.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.83
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-acetyl-2,3-dihydropyrrole-1-carboxylate
CID 118329389
ditert-butyl 2,3-dihydropyrrole-1,2-dicarboxylate
CID 76804679
ditert-butyl (2S)-2,3-dihydropyrrole-1,2-dicarboxylate
CID 11173242
tert-butyl (2S)-2-acetyl-2,3-dihydropyrrole-1-carboxylate
CID 171048922
tert-butyl 2-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 66545572
tert-butyl 2-formyloxy-2,3-dihydropyrrole-1-carboxylate
CID 174840532
ditert-butyl (2S)-2-methyl-2,3-dihydropyrazine-1,4-dicarboxylate
CID 166441093
tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydropyrrole-1-carboxylate
CID 10852705
2-O-benzyl 1-O-tert-butyl 3,4-dihydro-2H-pyridine-1,2-dicarboxylate
CID 141152597
tert-butyl 5-carbamoyl-2,2-dimethylpyrrolidine-1-carboxylate
CID 66630657
tert-butyl (2S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 167528401
tert-butyl 4-acetyl-2-carbamoylpiperazine-1-carboxylate
CID 164925312

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-carbamoyl-2,3-dihydropyrrole-1-carboxylate;bis(tert-butyl (2R)-2-methyl-2,3-dihydropyrrole-1-carboxylate);formamide?
The IUPAC name of tert-butyl (2S)-2-carbamoyl-2,3-dihydropyrrole-1-carboxylate;bis(tert-butyl (2R)-2-methyl-2,3-dihydropyrrole-1-carboxylate);formamide (CID 158217220) is tert-butyl (2S)-2-carbamoyl-2,3-dihydropyrrole-1-carboxylate;bis(tert-butyl (2R)-2-methyl-2,3-dihydropyrrole-1-carboxylate);formamide.
What is the SMILES notation for tert-butyl (2S)-2-carbamoyl-2,3-dihydropyrrole-1-carboxylate;bis(tert-butyl (2R)-2-methyl-2,3-dihydropyrrole-1-carboxylate);formamide?
The canonical SMILES for tert-butyl (2S)-2-carbamoyl-2,3-dihydropyrrole-1-carboxylate;bis(tert-butyl (2R)-2-methyl-2,3-dihydropyrrole-1-carboxylate);formamide is CC(C)(C)OC(=O)N1C=CC[C@H]1C(N)=O.C[C@@H]1CC=CN1C(=O)OC(C)(C)C.C[C@@H]1CC=CN1C(=O)OC(C)(C)C.NC=O.NC=O.
What is the InChIKey of tert-butyl (2S)-2-carbamoyl-2,3-dihydropyrrole-1-carboxylate;bis(tert-butyl (2R)-2-methyl-2,3-dihydropyrrole-1-carboxylate);formamide?
The InChIKey is GCUOJJOGFMVHRL-YKVPYSCLSA-N. The full InChI is InChI=1S/C10H16N2O3.2C10H17NO2.2CH3NO/c1-10(2,3)15-9(14)12-6-4-5-7(12)8(11)13;2*1-8-6-5-7-11(8)9(12)13-10(2,3)4;2*2-1-3/h4,6-7H,5H2,1-3H3,(H2,11,13);2*5,7-8H,6H2,1-4H3;2*1H,(H2,2,3)/t7-;2*8-;;/m011../s1.
What are the key properties of tert-butyl (2S)-2-carbamoyl-2,3-dihydropyrrole-1-carboxylate;bis(tert-butyl (2R)-2-methyl-2,3-dihydropyrrole-1-carboxylate);formamide?
tert-butyl (2S)-2-carbamoyl-2,3-dihydropyrrole-1-carboxylate;bis(tert-butyl (2R)-2-methyl-2,3-dihydropyrrole-1-carboxylate);formamide has a molecular weight of 668.83 g/mol, XLogP of 4.26, 1 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-carbamoyl-2,3-dihydropyrrole-1-carboxylate;bis(tert-butyl (2R)-2-methyl-2,3-dihydropyrrole-1-carboxylate);formamide is sourced from PubChem (CID 158217220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).