[(2S,3aS,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(4-chlorophenyl)methanone

C15H18ClNO2 — CID 97367272

IUPAC[(2S,3aS,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(4-chlorophenyl)methanone
SMILESC[C@H]1C[C@H]2CN(C(=O)c3ccc(Cl)cc3)CC[C@H]2O1
InChIInChI=1S/C15H18ClNO2/c1-10-8-12-9-17(7-6-14(12)19-10)15(18)11-2-4-13(16)5-3-11/h2-5,10,12,14H,6-9H2,1H3/t10-,12-,14+/m0/s1
InChIKeyDTEZHHCCMWXKSD-VHRBIJSZSA-N
MW279.77 g/mol
LogP2.98
Rot. Bonds1

About [(2S,3aS,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(4-chlorophenyl)methanone

[(2S,3aS,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(4-chlorophenyl)methanone (PubChem CID 97367272) has the molecular formula C15H18ClNO2 and a molecular weight of 279.77 g/mol. Its IUPAC name is [(2S,3aS,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[(2S,3aS,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(4-chlorophenyl)methanone
PubChem CID97367272
Molecular FormulaC15H18ClNO2
Molecular Weight279.77 g/mol
Exact Mass279.10
IUPAC Name[(2S,3aS,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(4-chlorophenyl)methanone
SMILESC[C@H]1C[C@H]2CN(C(=O)c3ccc(Cl)cc3)CC[C@H]2O1
InChIInChI=1S/C15H18ClNO2/c1-10-8-12-9-17(7-6-14(12)19-10)15(18)11-2-4-13(16)5-3-11/h2-5,10,12,14H,6-9H2,1H3/t10-,12-,14+/m0/s1
InChIKeyDTEZHHCCMWXKSD-VHRBIJSZSA-N
XLogP2.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(2S,3aS,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(4-chlorophenyl)methanone with MolForge

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Related Compounds

[(2R,3aR,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 133143377
[(2S,3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 97369376
[(2R,3aR,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(6-chloroimidazo[1,2-a]pyridin-2-yl)methanone
CID 124831617
[(2S,3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(1-methylindol-5-yl)methanone
CID 131690274
[(2R,3aR,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(3-methoxyphenyl)methanone
CID 133137687
[(2S,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(3,4-difluorophenyl)methanone
CID 97369452
[(2R,3aR,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(cyclopenten-1-yl)methanone
CID 125207293
[(2R,3aR,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(cyclohexen-1-yl)methanone
CID 125206545
[(2S,3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 131687702
[(2S,3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(1-benzothiophen-2-yl)methanone
CID 97369382
(3-aminopyrrolidin-1-yl)-(4-chlorophenyl)methanone
CID 59657899
(4-chlorophenyl)-[(3S)-3-methylsulfanylpyrrolidin-1-yl]methanone
CID 99882867

Frequently Asked Questions

What is the IUPAC name of [(2S,3aS,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [(2S,3aS,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(4-chlorophenyl)methanone (CID 97367272) is [(2S,3aS,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [(2S,3aS,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [(2S,3aS,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(4-chlorophenyl)methanone is C[C@H]1C[C@H]2CN(C(=O)c3ccc(Cl)cc3)CC[C@H]2O1.
What is the InChIKey of [(2S,3aS,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(4-chlorophenyl)methanone?
The InChIKey is DTEZHHCCMWXKSD-VHRBIJSZSA-N. The full InChI is InChI=1S/C15H18ClNO2/c1-10-8-12-9-17(7-6-14(12)19-10)15(18)11-2-4-13(16)5-3-11/h2-5,10,12,14H,6-9H2,1H3/t10-,12-,14+/m0/s1.
What are the key properties of [(2S,3aS,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(4-chlorophenyl)methanone?
[(2S,3aS,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(4-chlorophenyl)methanone has a molecular weight of 279.77 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aS,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 97367272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).