tert-butyl 2-carbamoyl-2,5-dihydropyrrole-1-carboxylate

C10H16N2O3 — CID 77161971

IUPACtert-butyl 2-carbamoyl-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=CC1C(N)=O
InChIInChI=1S/C10H16N2O3/c1-10(2,3)15-9(14)12-6-4-5-7(12)8(11)13/h4-5,7H,6H2,1-3H3,(H2,11,13)
InChIKeyLGJDOIHXXBPYBN-UHFFFAOYSA-N
MW212.25 g/mol
LogP0.65
Rot. Bonds1

About tert-butyl 2-carbamoyl-2,5-dihydropyrrole-1-carboxylate

tert-butyl 2-carbamoyl-2,5-dihydropyrrole-1-carboxylate (PubChem CID 77161971) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is tert-butyl 2-carbamoyl-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-carbamoyl-2,5-dihydropyrrole-1-carboxylate
PubChem CID77161971
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Nametert-butyl 2-carbamoyl-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=CC1C(N)=O
InChIInChI=1S/C10H16N2O3/c1-10(2,3)15-9(14)12-6-4-5-7(12)8(11)13/h4-5,7H,6H2,1-3H3,(H2,11,13)
InChIKeyLGJDOIHXXBPYBN-UHFFFAOYSA-N
XLogP0.65
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(pyrrolidine-1-carbonyl)-2,5-dihydropyrrole-1-carboxylate
CID 10683186
tert-butyl (2S)-2-(2-diazoacetyl)-2,5-dihydropyrrole-1-carboxylate
CID 86604952
tert-butyl (2S)-2-(2-methylpropyl)-2,5-dihydropyrrole-1-carboxylate
CID 100958735
tert-butyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,5-dihydropyrrole-1-carboxylate
CID 11369225
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ditert-butyl (3S)-3-methyl-3,6-dihydropyridazine-1,2-dicarboxylate
CID 102024686
tert-butyl 2-methyl-2,3,4,7-tetrahydroazepine-1-carboxylate
CID 118638593
1-O,2-O-ditert-butyl 3-O-methyl (3R)-3,6-dihydropyridazine-1,2,3-tricarboxylate
CID 178086792
tert-butyl 2-(6-amino-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate
CID 141444474
tert-butyl (2S)-2-[[(Z)-3-methyl-1-oxo-1-phenylmethoxypent-2-en-2-yl]carbamoyl]-2,5-dihydropyrrole-1-carboxylate
CID 100937540
tert-butyl (3aS,6aR)-3-carbamoyl-2,3a,6,6a-tetrahydrocyclopenta[d]imidazole-1-carboxylate
CID 134900698
tert-butyl 2-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-carbamoyl-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-carbamoyl-2,5-dihydropyrrole-1-carboxylate (CID 77161971) is tert-butyl 2-carbamoyl-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-carbamoyl-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-carbamoyl-2,5-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC=CC1C(N)=O.
What is the InChIKey of tert-butyl 2-carbamoyl-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is LGJDOIHXXBPYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-10(2,3)15-9(14)12-6-4-5-7(12)8(11)13/h4-5,7H,6H2,1-3H3,(H2,11,13).
What are the key properties of tert-butyl 2-carbamoyl-2,5-dihydropyrrole-1-carboxylate?
tert-butyl 2-carbamoyl-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 212.25 g/mol, XLogP of 0.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-carbamoyl-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 77161971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).