(6S,7aS)-6-fluoro-3,3-dimethyl-6-prop-2-enyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole

C11H18FNO — CID 141470034

IUPAC(6S,7aS)-6-fluoro-3,3-dimethyl-6-prop-2-enyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole
SMILESC=CC[C@]1(F)C[C@H]2COC(C)(C)N2C1
InChIInChI=1S/C11H18FNO/c1-4-5-11(12)6-9-7-14-10(2,3)13(9)8-11/h4,9H,1,5-8H2,2-3H3/t9-,11-/m0/s1
InChIKeySWHUDYMOERIMAY-ONGXEEELSA-N
MW199.27 g/mol
LogP2.11
Rot. Bonds2

About (6S,7aS)-6-fluoro-3,3-dimethyl-6-prop-2-enyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole

(6S,7aS)-6-fluoro-3,3-dimethyl-6-prop-2-enyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole (PubChem CID 141470034) has the molecular formula C11H18FNO and a molecular weight of 199.27 g/mol. Its IUPAC name is (6S,7aS)-6-fluoro-3,3-dimethyl-6-prop-2-enyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole.

Molecular Properties

Compound Name(6S,7aS)-6-fluoro-3,3-dimethyl-6-prop-2-enyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole
PubChem CID141470034
Molecular FormulaC11H18FNO
Molecular Weight199.27 g/mol
Exact Mass199.14
IUPAC Name(6S,7aS)-6-fluoro-3,3-dimethyl-6-prop-2-enyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole
SMILESC=CC[C@]1(F)C[C@H]2COC(C)(C)N2C1
InChIInChI=1S/C11H18FNO/c1-4-5-11(12)6-9-7-14-10(2,3)13(9)8-11/h4,9H,1,5-8H2,2-3H3/t9-,11-/m0/s1
InChIKeySWHUDYMOERIMAY-ONGXEEELSA-N
XLogP2.11
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(6S,7aS)-6-fluoro-3,3-dimethyl-6-prop-2-enyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414577
(6S,7aS)-6-ethyl-6-fluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole
CID 141470022
6-fluoro-3,3-dimethyl-6-prop-2-enyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 142734576
(6E)-6-(fluoromethylidene)-8-(propan-2-yloxymethyl)-2,3,5,7-tetrahydro-1H-pyrrolizine
CID 163656569
2-fluoro-6-methylidene-8-(propan-2-yloxymethyl)-2,3,5,7-tetrahydro-1H-pyrrolizine
CID 163656570
2-[(E)-2-fluoroethenyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 164921895
2-[(E)-2-fluoroethenyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 164921952
(6Z)-6-(fluoromethylidene)-8-(propan-2-yloxymethyl)-2,3,5,7-tetrahydro-1H-pyrrolizine
CID 164943231
(2R,8S)-2-fluoro-8-[(1R)-1-methoxyprop-2-enyl]-1,2,3,5,6,7-hexahydropyrrolizine
CID 167294893
(6E,8S)-6-(fluoromethylidene)-8-(propan-2-yloxymethyl)-2,3,5,7-tetrahydro-1H-pyrrolizine
CID 168995699
(6Z)-8-(ethoxymethyl)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizine
CID 168995722
(6Z,8S)-8-(ethoxymethyl)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizine
CID 168995797

Frequently Asked Questions

What is the IUPAC name of (6S,7aS)-6-fluoro-3,3-dimethyl-6-prop-2-enyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole?
The IUPAC name of (6S,7aS)-6-fluoro-3,3-dimethyl-6-prop-2-enyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole (CID 141470034) is (6S,7aS)-6-fluoro-3,3-dimethyl-6-prop-2-enyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole.
What is the SMILES notation for (6S,7aS)-6-fluoro-3,3-dimethyl-6-prop-2-enyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole?
The canonical SMILES for (6S,7aS)-6-fluoro-3,3-dimethyl-6-prop-2-enyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole is C=CC[C@]1(F)C[C@H]2COC(C)(C)N2C1.
What is the InChIKey of (6S,7aS)-6-fluoro-3,3-dimethyl-6-prop-2-enyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole?
The InChIKey is SWHUDYMOERIMAY-ONGXEEELSA-N. The full InChI is InChI=1S/C11H18FNO/c1-4-5-11(12)6-9-7-14-10(2,3)13(9)8-11/h4,9H,1,5-8H2,2-3H3/t9-,11-/m0/s1.
What are the key properties of (6S,7aS)-6-fluoro-3,3-dimethyl-6-prop-2-enyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole?
(6S,7aS)-6-fluoro-3,3-dimethyl-6-prop-2-enyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole has a molecular weight of 199.27 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7aS)-6-fluoro-3,3-dimethyl-6-prop-2-enyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole is sourced from PubChem (CID 141470034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).