(3R,7aR)-7a-[[(3-fluorophenyl)methylamino]methyl]-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one

C15H16Cl3FN2O2 — CID 86649529

IUPAC(3R,7aR)-7a-[[(3-fluorophenyl)methylamino]methyl]-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
SMILESO=C1O[C@H](C(Cl)(Cl)Cl)N2CCC[C@@]12CNCc1cccc(F)c1
InChIInChI=1S/C15H16Cl3FN2O2/c16-15(17,18)12-21-6-2-5-14(21,13(22)23-12)9-20-8-10-3-1-4-11(19)7-10/h1,3-4,7,12,20H,2,5-6,8-9H2/t12-,14-/m1/s1
InChIKeyLHYDCAHZUIIXAI-TZMCWYRMSA-N
MW381.66 g/mol
LogP3.00
Rot. Bonds4

About (3R,7aR)-7a-[[(3-fluorophenyl)methylamino]methyl]-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one

(3R,7aR)-7a-[[(3-fluorophenyl)methylamino]methyl]-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one (PubChem CID 86649529) has the molecular formula C15H16Cl3FN2O2 and a molecular weight of 381.66 g/mol. Its IUPAC name is (3R,7aR)-7a-[[(3-fluorophenyl)methylamino]methyl]-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one.

Molecular Properties

Compound Name(3R,7aR)-7a-[[(3-fluorophenyl)methylamino]methyl]-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
PubChem CID86649529
Molecular FormulaC15H16Cl3FN2O2
Molecular Weight381.66 g/mol
Exact Mass380.03
IUPAC Name(3R,7aR)-7a-[[(3-fluorophenyl)methylamino]methyl]-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
SMILESO=C1O[C@H](C(Cl)(Cl)Cl)N2CCC[C@@]12CNCc1cccc(F)c1
InChIInChI=1S/C15H16Cl3FN2O2/c16-15(17,18)12-21-6-2-5-14(21,13(22)23-12)9-20-8-10-3-1-4-11(19)7-10/h1,3-4,7,12,20H,2,5-6,8-9H2/t12-,14-/m1/s1
InChIKeyLHYDCAHZUIIXAI-TZMCWYRMSA-N
XLogP3.00
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.66
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(cyclobutylmethyl)-3-[[(3-fluorophenyl)methylamino]methyl]-3-hydroxypiperidin-2-one
CID 42460789
(3R)-1-(cyclohexylmethyl)-3-[[(3-fluorophenyl)methylamino]methyl]-3-hydroxypiperidin-2-one
CID 26397324
(3S)-1-[(3,4-difluorophenyl)methyl]-3-[[(3-fluorophenyl)methylamino]methyl]-3-hydroxypiperidin-2-one
CID 42244126
1-[(2,3-difluorophenyl)methyl]-3-[[(3-fluorophenyl)methylamino]methyl]-3-hydroxypiperidin-2-one
CID 45227864
1-(3-fluorophenyl)-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine
CID 107267608
2-[1-[[(3-fluorophenyl)methylamino]methyl]cyclopropyl]acetonitrile
CID 65481545
3-[[[1-(4-fluorophenyl)cyclobutyl]methylamino]methyl]benzoic acid
CID 122030882
3-chloro-N-[(3-fluorophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 115363424
(3S)-1-(cyclohexylmethyl)-N-[(3-fluorophenyl)methyl]-3-hydroxy-2-oxopiperidine-3-carboxamide
CID 71816033
4-[[[1-(3-fluorophenyl)cyclopropyl]methylamino]methyl]benzoic acid
CID 122031532
N-[(3-fluorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28657741
2-[(3-fluorophenyl)methylamino]acetaldehyde
CID 115222993

Frequently Asked Questions

What is the IUPAC name of (3R,7aR)-7a-[[(3-fluorophenyl)methylamino]methyl]-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
The IUPAC name of (3R,7aR)-7a-[[(3-fluorophenyl)methylamino]methyl]-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one (CID 86649529) is (3R,7aR)-7a-[[(3-fluorophenyl)methylamino]methyl]-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one.
What is the SMILES notation for (3R,7aR)-7a-[[(3-fluorophenyl)methylamino]methyl]-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
The canonical SMILES for (3R,7aR)-7a-[[(3-fluorophenyl)methylamino]methyl]-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one is O=C1O[C@H](C(Cl)(Cl)Cl)N2CCC[C@@]12CNCc1cccc(F)c1.
What is the InChIKey of (3R,7aR)-7a-[[(3-fluorophenyl)methylamino]methyl]-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
The InChIKey is LHYDCAHZUIIXAI-TZMCWYRMSA-N. The full InChI is InChI=1S/C15H16Cl3FN2O2/c16-15(17,18)12-21-6-2-5-14(21,13(22)23-12)9-20-8-10-3-1-4-11(19)7-10/h1,3-4,7,12,20H,2,5-6,8-9H2/t12-,14-/m1/s1.
What are the key properties of (3R,7aR)-7a-[[(3-fluorophenyl)methylamino]methyl]-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
(3R,7aR)-7a-[[(3-fluorophenyl)methylamino]methyl]-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one has a molecular weight of 381.66 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aR)-7a-[[(3-fluorophenyl)methylamino]methyl]-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one is sourced from PubChem (CID 86649529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).