(3S,7R)-6-(2-butoxyethyl)-7-ethenyl-3-iodo-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

C14H22INO3 — CID 70320762

IUPAC(3S,7R)-6-(2-butoxyethyl)-7-ethenyl-3-iodo-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESC=C[C@@H]1C(CCOCCCC)C(=O)N2C1CO[C@H]2I
InChIInChI=1S/C14H22INO3/c1-3-5-7-18-8-6-11-10(4-2)12-9-19-14(15)16(12)13(11)17/h4,10-12,14H,2-3,5-9H2,1H3/t10-,11?,12?,14+/m1/s1
InChIKeyHKGJPYKRRHITNS-NPZBDFSRSA-N
MW379.24 g/mol
LogP2.57
Rot. Bonds7

About (3S,7R)-6-(2-butoxyethyl)-7-ethenyl-3-iodo-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

(3S,7R)-6-(2-butoxyethyl)-7-ethenyl-3-iodo-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 70320762) has the molecular formula C14H22INO3 and a molecular weight of 379.24 g/mol. Its IUPAC name is (3S,7R)-6-(2-butoxyethyl)-7-ethenyl-3-iodo-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3S,7R)-6-(2-butoxyethyl)-7-ethenyl-3-iodo-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID70320762
Molecular FormulaC14H22INO3
Molecular Weight379.24 g/mol
Exact Mass379.06
IUPAC Name(3S,7R)-6-(2-butoxyethyl)-7-ethenyl-3-iodo-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESC=C[C@@H]1C(CCOCCCC)C(=O)N2C1CO[C@H]2I
InChIInChI=1S/C14H22INO3/c1-3-5-7-18-8-6-11-10(4-2)12-9-19-14(15)16(12)13(11)17/h4,10-12,14H,2-3,5-9H2,1H3/t10-,11?,12?,14+/m1/s1
InChIKeyHKGJPYKRRHITNS-NPZBDFSRSA-N
XLogP2.57
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.24
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,7R)-6-(2-butoxyethyl)-7-ethenyl-3-iodo-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (3S,7R)-6-(2-butoxyethyl)-7-ethenyl-3-iodo-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (CID 70320762) is (3S,7R)-6-(2-butoxyethyl)-7-ethenyl-3-iodo-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (3S,7R)-6-(2-butoxyethyl)-7-ethenyl-3-iodo-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (3S,7R)-6-(2-butoxyethyl)-7-ethenyl-3-iodo-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is C=C[C@@H]1C(CCOCCCC)C(=O)N2C1CO[C@H]2I.
What is the InChIKey of (3S,7R)-6-(2-butoxyethyl)-7-ethenyl-3-iodo-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is HKGJPYKRRHITNS-NPZBDFSRSA-N. The full InChI is InChI=1S/C14H22INO3/c1-3-5-7-18-8-6-11-10(4-2)12-9-19-14(15)16(12)13(11)17/h4,10-12,14H,2-3,5-9H2,1H3/t10-,11?,12?,14+/m1/s1.
What are the key properties of (3S,7R)-6-(2-butoxyethyl)-7-ethenyl-3-iodo-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
(3S,7R)-6-(2-butoxyethyl)-7-ethenyl-3-iodo-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 379.24 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R)-6-(2-butoxyethyl)-7-ethenyl-3-iodo-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 70320762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).