1-[(1R,5S)-6-[(3-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-methoxypropan-1-one

C16H21ClN2O2 — CID 97401636

IUPAC1-[(1R,5S)-6-[(3-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1C[C@H]2CN(Cc3cccc(Cl)c3)[C@@H]2C1
InChIInChI=1S/C16H21ClN2O2/c1-21-6-5-16(20)19-10-13-9-18(15(13)11-19)8-12-3-2-4-14(17)7-12/h2-4,7,13,15H,5-6,8-11H2,1H3/t13-,15-/m1/s1
InChIKeyADRNTWROVABNKC-UKRRQHHQSA-N
MW308.81 g/mol
LogP2.02
Rot. Bonds5

About 1-[(1R,5S)-6-[(3-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-methoxypropan-1-one

1-[(1R,5S)-6-[(3-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-methoxypropan-1-one (PubChem CID 97401636) has the molecular formula C16H21ClN2O2 and a molecular weight of 308.81 g/mol. Its IUPAC name is 1-[(1R,5S)-6-[(3-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-[(1R,5S)-6-[(3-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-methoxypropan-1-one
PubChem CID97401636
Molecular FormulaC16H21ClN2O2
Molecular Weight308.81 g/mol
Exact Mass308.13
IUPAC Name1-[(1R,5S)-6-[(3-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1C[C@H]2CN(Cc3cccc(Cl)c3)[C@@H]2C1
InChIInChI=1S/C16H21ClN2O2/c1-21-6-5-16(20)19-10-13-9-18(15(13)11-19)8-12-3-2-4-14(17)7-12/h2-4,7,13,15H,5-6,8-11H2,1H3/t13-,15-/m1/s1
InChIKeyADRNTWROVABNKC-UKRRQHHQSA-N
XLogP2.02
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-6-[(3-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-methoxypropan-1-one?
The IUPAC name of 1-[(1R,5S)-6-[(3-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-methoxypropan-1-one (CID 97401636) is 1-[(1R,5S)-6-[(3-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-methoxypropan-1-one.
What is the SMILES notation for 1-[(1R,5S)-6-[(3-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-methoxypropan-1-one?
The canonical SMILES for 1-[(1R,5S)-6-[(3-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-methoxypropan-1-one is COCCC(=O)N1C[C@H]2CN(Cc3cccc(Cl)c3)[C@@H]2C1.
What is the InChIKey of 1-[(1R,5S)-6-[(3-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-methoxypropan-1-one?
The InChIKey is ADRNTWROVABNKC-UKRRQHHQSA-N. The full InChI is InChI=1S/C16H21ClN2O2/c1-21-6-5-16(20)19-10-13-9-18(15(13)11-19)8-12-3-2-4-14(17)7-12/h2-4,7,13,15H,5-6,8-11H2,1H3/t13-,15-/m1/s1.
What are the key properties of 1-[(1R,5S)-6-[(3-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-methoxypropan-1-one?
1-[(1R,5S)-6-[(3-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-methoxypropan-1-one has a molecular weight of 308.81 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-6-[(3-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 97401636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).