1-[(3aS,4S,5R,6aR)-4-amino-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-5-yl]pyrrole-2-carboxamide

C11H14N4O3 — CID 134941845

IUPAC1-[(3aS,4S,5R,6aR)-4-amino-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-5-yl]pyrrole-2-carboxamide
SMILESNC(=O)c1cccn1[C@@H]1C[C@H]2OC(=O)N[C@H]2[C@@H]1N
InChIInChI=1S/C11H14N4O3/c12-8-6(4-7-9(8)14-11(17)18-7)15-3-1-2-5(15)10(13)16/h1-3,6-9H,4,12H2,(H2,13,16)(H,14,17)/t6-,7-,8-,9-/m1/s1
InChIKeyBIJTXSOOWKZIBP-FNCVBFRFSA-N
MW250.26 g/mol
LogP-0.66
Rot. Bonds2

About 1-[(3aS,4S,5R,6aR)-4-amino-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-5-yl]pyrrole-2-carboxamide

1-[(3aS,4S,5R,6aR)-4-amino-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-5-yl]pyrrole-2-carboxamide (PubChem CID 134941845) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is 1-[(3aS,4S,5R,6aR)-4-amino-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-5-yl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-[(3aS,4S,5R,6aR)-4-amino-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-5-yl]pyrrole-2-carboxamide
PubChem CID134941845
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC Name1-[(3aS,4S,5R,6aR)-4-amino-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-5-yl]pyrrole-2-carboxamide
SMILESNC(=O)c1cccn1[C@@H]1C[C@H]2OC(=O)N[C@H]2[C@@H]1N
InChIInChI=1S/C11H14N4O3/c12-8-6(4-7-9(8)14-11(17)18-7)15-3-1-2-5(15)10(13)16/h1-3,6-9H,4,12H2,(H2,13,16)(H,14,17)/t6-,7-,8-,9-/m1/s1
InChIKeyBIJTXSOOWKZIBP-FNCVBFRFSA-N
XLogP-0.66
TPSA112.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4S,5R,6aR)-4-amino-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-5-yl]pyrrole-2-carboxamide?
The IUPAC name of 1-[(3aS,4S,5R,6aR)-4-amino-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-5-yl]pyrrole-2-carboxamide (CID 134941845) is 1-[(3aS,4S,5R,6aR)-4-amino-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-5-yl]pyrrole-2-carboxamide.
What is the SMILES notation for 1-[(3aS,4S,5R,6aR)-4-amino-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-5-yl]pyrrole-2-carboxamide?
The canonical SMILES for 1-[(3aS,4S,5R,6aR)-4-amino-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-5-yl]pyrrole-2-carboxamide is NC(=O)c1cccn1[C@@H]1C[C@H]2OC(=O)N[C@H]2[C@@H]1N.
What is the InChIKey of 1-[(3aS,4S,5R,6aR)-4-amino-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-5-yl]pyrrole-2-carboxamide?
The InChIKey is BIJTXSOOWKZIBP-FNCVBFRFSA-N. The full InChI is InChI=1S/C11H14N4O3/c12-8-6(4-7-9(8)14-11(17)18-7)15-3-1-2-5(15)10(13)16/h1-3,6-9H,4,12H2,(H2,13,16)(H,14,17)/t6-,7-,8-,9-/m1/s1.
What are the key properties of 1-[(3aS,4S,5R,6aR)-4-amino-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-5-yl]pyrrole-2-carboxamide?
1-[(3aS,4S,5R,6aR)-4-amino-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-5-yl]pyrrole-2-carboxamide has a molecular weight of 250.26 g/mol, XLogP of -0.66, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,4S,5R,6aR)-4-amino-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-5-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 134941845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).