[(3R,8aS)-3-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-chloro-4-(difluoromethoxy)phenyl]methanone

C16H19ClF2N2O3 — CID 167960351

IUPAC[(3R,8aS)-3-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-chloro-4-(difluoromethoxy)phenyl]methanone
SMILESO=C(c1ccc(OC(F)F)c(Cl)c1)N1C[C@@H]2CCCN2C[C@@H]1CO
InChIInChI=1S/C16H19ClF2N2O3/c17-13-6-10(3-4-14(13)24-16(18)19)15(23)21-8-11-2-1-5-20(11)7-12(21)9-22/h3-4,6,11-12,16,22H,1-2,5,7-9H2/t11-,12+/m0/s1
InChIKeyVXDRAZKDRSGSDQ-NWDGAFQWSA-N
MW360.79 g/mol
LogP2.22
Rot. Bonds4

About [(3R,8aS)-3-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-chloro-4-(difluoromethoxy)phenyl]methanone

[(3R,8aS)-3-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-chloro-4-(difluoromethoxy)phenyl]methanone (PubChem CID 167960351) has the molecular formula C16H19ClF2N2O3 and a molecular weight of 360.79 g/mol. Its IUPAC name is [(3R,8aS)-3-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-chloro-4-(difluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[(3R,8aS)-3-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-chloro-4-(difluoromethoxy)phenyl]methanone
PubChem CID167960351
Molecular FormulaC16H19ClF2N2O3
Molecular Weight360.79 g/mol
Exact Mass360.11
IUPAC Name[(3R,8aS)-3-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-chloro-4-(difluoromethoxy)phenyl]methanone
SMILESO=C(c1ccc(OC(F)F)c(Cl)c1)N1C[C@@H]2CCCN2C[C@@H]1CO
InChIInChI=1S/C16H19ClF2N2O3/c17-13-6-10(3-4-14(13)24-16(18)19)15(23)21-8-11-2-1-5-20(11)7-12(21)9-22/h3-4,6,11-12,16,22H,1-2,5,7-9H2/t11-,12+/m0/s1
InChIKeyVXDRAZKDRSGSDQ-NWDGAFQWSA-N
XLogP2.22
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.79
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3R,8aS)-3-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-chloro-4-(difluoromethoxy)phenyl]methanone with MolForge

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Related Compounds

3-[1-[3-chloro-4-(difluoromethoxy)benzoyl]piperidin-3-yl]propanoic acid
CID 138056724
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CID 136514621
[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-chloro-4,5-dimethoxyphenyl)methanone
CID 124840112
(3-bromo-4-chlorophenyl)-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone
CID 103842020
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[2-(hydroxymethyl)piperidin-1-yl]acetamide
CID 110880942
[2-(aminomethyl)pyrrolidin-1-yl]-[3-(difluoromethoxy)-4-methoxyphenyl]methanone;hydrochloride
CID 119632145
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-chloro-4-iodophenyl)methanone
CID 103736039
1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122036441
(9aS)-2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 124839827
(3S)-N-[3-chloro-4-(difluoromethoxy)phenyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 25394612
[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[(2S)-2-ethylpiperidin-1-yl]methanone
CID 42094721
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CID 60559245

Frequently Asked Questions

What is the IUPAC name of [(3R,8aS)-3-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-chloro-4-(difluoromethoxy)phenyl]methanone?
The IUPAC name of [(3R,8aS)-3-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-chloro-4-(difluoromethoxy)phenyl]methanone (CID 167960351) is [(3R,8aS)-3-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-chloro-4-(difluoromethoxy)phenyl]methanone.
What is the SMILES notation for [(3R,8aS)-3-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-chloro-4-(difluoromethoxy)phenyl]methanone?
The canonical SMILES for [(3R,8aS)-3-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-chloro-4-(difluoromethoxy)phenyl]methanone is O=C(c1ccc(OC(F)F)c(Cl)c1)N1C[C@@H]2CCCN2C[C@@H]1CO.
What is the InChIKey of [(3R,8aS)-3-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-chloro-4-(difluoromethoxy)phenyl]methanone?
The InChIKey is VXDRAZKDRSGSDQ-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H19ClF2N2O3/c17-13-6-10(3-4-14(13)24-16(18)19)15(23)21-8-11-2-1-5-20(11)7-12(21)9-22/h3-4,6,11-12,16,22H,1-2,5,7-9H2/t11-,12+/m0/s1.
What are the key properties of [(3R,8aS)-3-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-chloro-4-(difluoromethoxy)phenyl]methanone?
[(3R,8aS)-3-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-chloro-4-(difluoromethoxy)phenyl]methanone has a molecular weight of 360.79 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,8aS)-3-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-chloro-4-(difluoromethoxy)phenyl]methanone is sourced from PubChem (CID 167960351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).