2-(3,4-dichlorophenyl)-1-[(1S,5R,6S)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]ethanone

C14H15Cl2NO2 — CID 137340988

IUPAC2-(3,4-dichlorophenyl)-1-[(1S,5R,6S)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]ethanone
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)N1C[C@H]2C[C@H](O)[C@H]2C1
InChIInChI=1S/C14H15Cl2NO2/c15-11-2-1-8(3-12(11)16)4-14(19)17-6-9-5-13(18)10(9)7-17/h1-3,9-10,13,18H,4-7H2/t9-,10+,13+/m1/s1
InChIKeyKFTSBXHGTWDPRL-NRUUGDAUSA-N
MW300.19 g/mol
LogP2.38
Rot. Bonds2

About 2-(3,4-dichlorophenyl)-1-[(1S,5R,6S)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]ethanone

2-(3,4-dichlorophenyl)-1-[(1S,5R,6S)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]ethanone (PubChem CID 137340988) has the molecular formula C14H15Cl2NO2 and a molecular weight of 300.19 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-[(1S,5R,6S)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-[(1S,5R,6S)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]ethanone
PubChem CID137340988
Molecular FormulaC14H15Cl2NO2
Molecular Weight300.19 g/mol
Exact Mass299.05
IUPAC Name2-(3,4-dichlorophenyl)-1-[(1S,5R,6S)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]ethanone
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)N1C[C@H]2C[C@H](O)[C@H]2C1
InChIInChI=1S/C14H15Cl2NO2/c15-11-2-1-8(3-12(11)16)4-14(19)17-6-9-5-13(18)10(9)7-17/h1-3,9-10,13,18H,4-7H2/t9-,10+,13+/m1/s1
InChIKeyKFTSBXHGTWDPRL-NRUUGDAUSA-N
XLogP2.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.19
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3,4-dichlorophenyl)ethanone
CID 172659630
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3,4-dichlorophenyl)ethanone
CID 172656998
2-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylethanone
CID 10422618
4-[2-(3,4-dichlorophenyl)acetyl]piperazine-1-sulfonamide
CID 63046673
1-(azepan-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 60629303
1-(4-acetylpiperazin-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 112763003
2-(3,4-dichlorophenyl)-1-morpholin-4-ylethanone
CID 1485657
2-(3,4-dichlorophenyl)-1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]ethanone
CID 133128631
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 95365649
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 55146937
2-(3,4-dichlorophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119562541
2-(3,4-dichlorophenyl)-1-[(3R,5S)-3-(hydroxymethyl)-5-(2-methoxyethoxy)piperidin-1-yl]ethanone
CID 100680321

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-[(1S,5R,6S)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]ethanone?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-[(1S,5R,6S)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]ethanone (CID 137340988) is 2-(3,4-dichlorophenyl)-1-[(1S,5R,6S)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]ethanone.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-[(1S,5R,6S)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]ethanone?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-[(1S,5R,6S)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]ethanone is O=C(Cc1ccc(Cl)c(Cl)c1)N1C[C@H]2C[C@H](O)[C@H]2C1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-[(1S,5R,6S)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]ethanone?
The InChIKey is KFTSBXHGTWDPRL-NRUUGDAUSA-N. The full InChI is InChI=1S/C14H15Cl2NO2/c15-11-2-1-8(3-12(11)16)4-14(19)17-6-9-5-13(18)10(9)7-17/h1-3,9-10,13,18H,4-7H2/t9-,10+,13+/m1/s1.
What are the key properties of 2-(3,4-dichlorophenyl)-1-[(1S,5R,6S)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]ethanone?
2-(3,4-dichlorophenyl)-1-[(1S,5R,6S)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]ethanone has a molecular weight of 300.19 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-[(1S,5R,6S)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]ethanone is sourced from PubChem (CID 137340988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).