(E)-N-[[(3aR,4S,6R,6aR)-4-hydroxy-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]carbamoyl]-3-methoxy-2-methylprop-2-enamide

C18H21N3O5 — CID 23251597

IUPAC(E)-N-[[(3aR,4S,6R,6aR)-4-hydroxy-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]carbamoyl]-3-methoxy-2-methylprop-2-enamide
SMILESCO/C=C(\C)C(=O)NC(=O)N[C@@H]1C[C@H](O)[C@H]2C(c3ccccc3)=NO[C@H]21
InChIInChI=1S/C18H21N3O5/c1-10(9-25-2)17(23)20-18(24)19-12-8-13(22)14-15(21-26-16(12)14)11-6-4-3-5-7-11/h3-7,9,12-14,16,22H,8H2,1-2H3,(H2,19,20,23,24)/b10-9+/t12-,13+,14+,16+/m1/s1
InChIKeyVTRYFZYWYVRFGM-UTNCSFLOSA-N
MW359.38 g/mol
LogP0.91
Rot. Bonds4

About (E)-N-[[(3aR,4S,6R,6aR)-4-hydroxy-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]carbamoyl]-3-methoxy-2-methylprop-2-enamide

(E)-N-[[(3aR,4S,6R,6aR)-4-hydroxy-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]carbamoyl]-3-methoxy-2-methylprop-2-enamide (PubChem CID 23251597) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is (E)-N-[[(3aR,4S,6R,6aR)-4-hydroxy-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]carbamoyl]-3-methoxy-2-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[(3aR,4S,6R,6aR)-4-hydroxy-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]carbamoyl]-3-methoxy-2-methylprop-2-enamide
PubChem CID23251597
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name(E)-N-[[(3aR,4S,6R,6aR)-4-hydroxy-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]carbamoyl]-3-methoxy-2-methylprop-2-enamide
SMILESCO/C=C(\C)C(=O)NC(=O)N[C@@H]1C[C@H](O)[C@H]2C(c3ccccc3)=NO[C@H]21
InChIInChI=1S/C18H21N3O5/c1-10(9-25-2)17(23)20-18(24)19-12-8-13(22)14-15(21-26-16(12)14)11-6-4-3-5-7-11/h3-7,9,12-14,16,22H,8H2,1-2H3,(H2,19,20,23,24)/b10-9+/t12-,13+,14+,16+/m1/s1
InChIKeyVTRYFZYWYVRFGM-UTNCSFLOSA-N
XLogP0.91
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[[(3aR,4S,6R,6aR)-4-hydroxy-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]carbamoyl]-3-methoxy-2-methylprop-2-enamide?
The IUPAC name of (E)-N-[[(3aR,4S,6R,6aR)-4-hydroxy-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]carbamoyl]-3-methoxy-2-methylprop-2-enamide (CID 23251597) is (E)-N-[[(3aR,4S,6R,6aR)-4-hydroxy-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]carbamoyl]-3-methoxy-2-methylprop-2-enamide.
What is the SMILES notation for (E)-N-[[(3aR,4S,6R,6aR)-4-hydroxy-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]carbamoyl]-3-methoxy-2-methylprop-2-enamide?
The canonical SMILES for (E)-N-[[(3aR,4S,6R,6aR)-4-hydroxy-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]carbamoyl]-3-methoxy-2-methylprop-2-enamide is CO/C=C(\C)C(=O)NC(=O)N[C@@H]1C[C@H](O)[C@H]2C(c3ccccc3)=NO[C@H]21.
What is the InChIKey of (E)-N-[[(3aR,4S,6R,6aR)-4-hydroxy-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]carbamoyl]-3-methoxy-2-methylprop-2-enamide?
The InChIKey is VTRYFZYWYVRFGM-UTNCSFLOSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-10(9-25-2)17(23)20-18(24)19-12-8-13(22)14-15(21-26-16(12)14)11-6-4-3-5-7-11/h3-7,9,12-14,16,22H,8H2,1-2H3,(H2,19,20,23,24)/b10-9+/t12-,13+,14+,16+/m1/s1.
What are the key properties of (E)-N-[[(3aR,4S,6R,6aR)-4-hydroxy-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]carbamoyl]-3-methoxy-2-methylprop-2-enamide?
(E)-N-[[(3aR,4S,6R,6aR)-4-hydroxy-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]carbamoyl]-3-methoxy-2-methylprop-2-enamide has a molecular weight of 359.38 g/mol, XLogP of 0.91, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[(3aR,4S,6R,6aR)-4-hydroxy-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]carbamoyl]-3-methoxy-2-methylprop-2-enamide is sourced from PubChem (CID 23251597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).