(3R,7aS)-3-(trichloromethyl)-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole

C7H10Cl3NO — CID 172847170

IUPAC(3R,7aS)-3-(trichloromethyl)-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole
SMILESClC(Cl)(Cl)[C@H]1OC[C@@H]2CCCN21
InChIInChI=1S/C7H10Cl3NO/c8-7(9,10)6-11-3-1-2-5(11)4-12-6/h5-6H,1-4H2/t5-,6+/m0/s1
InChIKeyXOQUYQLNYAJDKF-NTSWFWBYSA-N
MW230.52 g/mol
LogP2.18
Rot. Bonds

About (3R,7aS)-3-(trichloromethyl)-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole

(3R,7aS)-3-(trichloromethyl)-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole (PubChem CID 172847170) has the molecular formula C7H10Cl3NO and a molecular weight of 230.52 g/mol. Its IUPAC name is (3R,7aS)-3-(trichloromethyl)-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole.

Molecular Properties

Compound Name(3R,7aS)-3-(trichloromethyl)-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole
PubChem CID172847170
Molecular FormulaC7H10Cl3NO
Molecular Weight230.52 g/mol
Exact Mass228.98
IUPAC Name(3R,7aS)-3-(trichloromethyl)-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole
SMILESClC(Cl)(Cl)[C@H]1OC[C@@H]2CCCN21
InChIInChI=1S/C7H10Cl3NO/c8-7(9,10)6-11-3-1-2-5(11)4-12-6/h5-6H,1-4H2/t5-,6+/m0/s1
InChIKeyXOQUYQLNYAJDKF-NTSWFWBYSA-N
XLogP2.18
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.52
LogP ≤ 52.18
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

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(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine;ethane
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3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethanol
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3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
CID 166052331
(1S)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)propan-1-amine
CID 104932294
3-(2-chloroethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 139644525
methyl (3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboxylate
CID 98041438
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Frequently Asked Questions

What is the IUPAC name of (3R,7aS)-3-(trichloromethyl)-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole?
The IUPAC name of (3R,7aS)-3-(trichloromethyl)-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole (CID 172847170) is (3R,7aS)-3-(trichloromethyl)-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole.
What is the SMILES notation for (3R,7aS)-3-(trichloromethyl)-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole?
The canonical SMILES for (3R,7aS)-3-(trichloromethyl)-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole is ClC(Cl)(Cl)[C@H]1OC[C@@H]2CCCN21.
What is the InChIKey of (3R,7aS)-3-(trichloromethyl)-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole?
The InChIKey is XOQUYQLNYAJDKF-NTSWFWBYSA-N. The full InChI is InChI=1S/C7H10Cl3NO/c8-7(9,10)6-11-3-1-2-5(11)4-12-6/h5-6H,1-4H2/t5-,6+/m0/s1.
What are the key properties of (3R,7aS)-3-(trichloromethyl)-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole?
(3R,7aS)-3-(trichloromethyl)-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole has a molecular weight of 230.52 g/mol, XLogP of 2.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS)-3-(trichloromethyl)-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole is sourced from PubChem (CID 172847170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).