tert-butyl (3aS,6aR)-3-carbamoyl-2,3a,6,6a-tetrahydrocyclopenta[d]imidazole-1-carboxylate

C12H19N3O3 — CID 134900698

IUPACtert-butyl (3aS,6aR)-3-carbamoyl-2,3a,6,6a-tetrahydrocyclopenta[d]imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CN(C(N)=O)[C@H]2C=CC[C@H]21
InChIInChI=1S/C12H19N3O3/c1-12(2,3)18-11(17)15-7-14(10(13)16)8-5-4-6-9(8)15/h4-5,8-9H,6-7H2,1-3H3,(H2,13,16)/t8-,9+/m0/s1
InChIKeyQNDLKONJZSPTGL-DTWKUNHWSA-N
MW253.30 g/mol
LogP1.27
Rot. Bonds

About tert-butyl (3aS,6aR)-3-carbamoyl-2,3a,6,6a-tetrahydrocyclopenta[d]imidazole-1-carboxylate

tert-butyl (3aS,6aR)-3-carbamoyl-2,3a,6,6a-tetrahydrocyclopenta[d]imidazole-1-carboxylate (PubChem CID 134900698) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is tert-butyl (3aS,6aR)-3-carbamoyl-2,3a,6,6a-tetrahydrocyclopenta[d]imidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6aR)-3-carbamoyl-2,3a,6,6a-tetrahydrocyclopenta[d]imidazole-1-carboxylate
PubChem CID134900698
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Nametert-butyl (3aS,6aR)-3-carbamoyl-2,3a,6,6a-tetrahydrocyclopenta[d]imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CN(C(N)=O)[C@H]2C=CC[C@H]21
InChIInChI=1S/C12H19N3O3/c1-12(2,3)18-11(17)15-7-14(10(13)16)8-5-4-6-9(8)15/h4-5,8-9H,6-7H2,1-3H3,(H2,13,16)/t8-,9+/m0/s1
InChIKeyQNDLKONJZSPTGL-DTWKUNHWSA-N
XLogP1.27
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.27
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

ditert-butyl (3aR,7aR)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole-1,3-dicarboxylate
CID 15357285
tert-butyl 2-carbamoyl-2,5-dihydropyrrole-1-carboxylate
CID 77161971
tert-butyl (4aR,8aR)-3,4,4a,5,8,8a-hexahydro-2H-quinoline-1-carboxylate
CID 58739337
tert-butyl (2S,3R)-3-hydroxy-2-methylazetidine-1-carboxylate
CID 99770590
tert-butyl 2-methylidene-3,3a,4,6a-tetrahydrocyclopenta[b]pyrrole-1-carboxylate
CID 123997858
tert-butyl (3R)-2,3-dimethylazetidine-1-carboxylate
CID 174284070
tert-butyl (2S)-3-amino-2-methylazetidine-1-carboxylate
CID 135397248
tert-butyl (6S)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162761492
tert-butyl 6-aminosulfanyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 151672294
tert-butyl (2S,6S)-2-(hydroxymethyl)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 163900205
tert-butyl 2-ethylaziridine-1-carboxylate
CID 73192323
tert-butyl 4-hydroxy-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 130204248

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6aR)-3-carbamoyl-2,3a,6,6a-tetrahydrocyclopenta[d]imidazole-1-carboxylate?
The IUPAC name of tert-butyl (3aS,6aR)-3-carbamoyl-2,3a,6,6a-tetrahydrocyclopenta[d]imidazole-1-carboxylate (CID 134900698) is tert-butyl (3aS,6aR)-3-carbamoyl-2,3a,6,6a-tetrahydrocyclopenta[d]imidazole-1-carboxylate.
What is the SMILES notation for tert-butyl (3aS,6aR)-3-carbamoyl-2,3a,6,6a-tetrahydrocyclopenta[d]imidazole-1-carboxylate?
The canonical SMILES for tert-butyl (3aS,6aR)-3-carbamoyl-2,3a,6,6a-tetrahydrocyclopenta[d]imidazole-1-carboxylate is CC(C)(C)OC(=O)N1CN(C(N)=O)[C@H]2C=CC[C@H]21.
What is the InChIKey of tert-butyl (3aS,6aR)-3-carbamoyl-2,3a,6,6a-tetrahydrocyclopenta[d]imidazole-1-carboxylate?
The InChIKey is QNDLKONJZSPTGL-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-12(2,3)18-11(17)15-7-14(10(13)16)8-5-4-6-9(8)15/h4-5,8-9H,6-7H2,1-3H3,(H2,13,16)/t8-,9+/m0/s1.
What are the key properties of tert-butyl (3aS,6aR)-3-carbamoyl-2,3a,6,6a-tetrahydrocyclopenta[d]imidazole-1-carboxylate?
tert-butyl (3aS,6aR)-3-carbamoyl-2,3a,6,6a-tetrahydrocyclopenta[d]imidazole-1-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 1.27, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6aR)-3-carbamoyl-2,3a,6,6a-tetrahydrocyclopenta[d]imidazole-1-carboxylate is sourced from PubChem (CID 134900698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).