(3S,7aR)-1-methylidene-3-(trichloromethyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole

C8H10Cl3NO — CID 167640161

IUPAC(3S,7aR)-1-methylidene-3-(trichloromethyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole
SMILESC=C1O[C@@H](C(Cl)(Cl)Cl)N2CCC[C@H]12
InChIInChI=1S/C8H10Cl3NO/c1-5-6-3-2-4-12(6)7(13-5)8(9,10)11/h6-7H,1-4H2/t6-,7+/m1/s1
InChIKeyYXVSTWRGZRWOHR-RQJHMYQMSA-N
MW242.53 g/mol
LogP2.69
Rot. Bonds

About (3S,7aR)-1-methylidene-3-(trichloromethyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole

(3S,7aR)-1-methylidene-3-(trichloromethyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole (PubChem CID 167640161) has the molecular formula C8H10Cl3NO and a molecular weight of 242.53 g/mol. Its IUPAC name is (3S,7aR)-1-methylidene-3-(trichloromethyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole.

Molecular Properties

Compound Name(3S,7aR)-1-methylidene-3-(trichloromethyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole
PubChem CID167640161
Molecular FormulaC8H10Cl3NO
Molecular Weight242.53 g/mol
Exact Mass240.98
IUPAC Name(3S,7aR)-1-methylidene-3-(trichloromethyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole
SMILESC=C1O[C@@H](C(Cl)(Cl)Cl)N2CCC[C@H]12
InChIInChI=1S/C8H10Cl3NO/c1-5-6-3-2-4-12(6)7(13-5)8(9,10)11/h6-7H,1-4H2/t6-,7+/m1/s1
InChIKeyYXVSTWRGZRWOHR-RQJHMYQMSA-N
XLogP2.69
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.53
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R,7aS)-3-(trichloromethyl)-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole
CID 172847170
(8aS)-8-methylidene-2,3,5,6,7,8a-hexahydro-1H-indolizine
CID 93499765
1-methylidene-5,6,7,8,9,9a-hexahydro-[1,3]oxazolo[3,4-a]azepin-3-one
CID 12003018
(1S,3aR,4aS,8aS)-1-(trichloromethyl)-3a,4,4a,5,6,7,8,8a-octahydro-1H-[1,3]oxazolo[3,4-a]indol-3-one
CID 24853842
3-tert-butyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]thiazol-1-one
CID 575104
6,7-dimethylidene-2,3,5,8-tetrahydro-1H-pyrrolizine
CID 24973599
2-[2-(chloromethyl)prop-2-enyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 103065830
(3R,10S)-1,8-diazatricyclo[8.4.0.03,8]tetradecane-2,9-dione
CID 97436024
(7aS)-2-cyclopropyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 130622288
3-(2-chloroethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 139644525
(3R,7aS)-3-methyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-1-one
CID 14333308
3-(4-hydroxyphenyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 162864462

Frequently Asked Questions

What is the IUPAC name of (3S,7aR)-1-methylidene-3-(trichloromethyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole?
The IUPAC name of (3S,7aR)-1-methylidene-3-(trichloromethyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole (CID 167640161) is (3S,7aR)-1-methylidene-3-(trichloromethyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole.
What is the SMILES notation for (3S,7aR)-1-methylidene-3-(trichloromethyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole?
The canonical SMILES for (3S,7aR)-1-methylidene-3-(trichloromethyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole is C=C1O[C@@H](C(Cl)(Cl)Cl)N2CCC[C@H]12.
What is the InChIKey of (3S,7aR)-1-methylidene-3-(trichloromethyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole?
The InChIKey is YXVSTWRGZRWOHR-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H10Cl3NO/c1-5-6-3-2-4-12(6)7(13-5)8(9,10)11/h6-7H,1-4H2/t6-,7+/m1/s1.
What are the key properties of (3S,7aR)-1-methylidene-3-(trichloromethyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole?
(3S,7aR)-1-methylidene-3-(trichloromethyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole has a molecular weight of 242.53 g/mol, XLogP of 2.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aR)-1-methylidene-3-(trichloromethyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole is sourced from PubChem (CID 167640161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).