5-[[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]methyl]azepan-2-one

C17H23ClN2O2 — CID 128907443

IUPAC5-[[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]methyl]azepan-2-one
SMILESO=C1CCC(CN2CC[C@@H](O)[C@H]2c2ccc(Cl)cc2)CCN1
InChIInChI=1S/C17H23ClN2O2/c18-14-4-2-13(3-5-14)17-15(21)8-10-20(17)11-12-1-6-16(22)19-9-7-12/h2-5,12,15,17,21H,1,6-11H2,(H,19,22)/t12?,15-,17-/m1/s1
InChIKeyQWTUYJQMEWNXBM-VUOSCMKMSA-N
MW322.84 g/mol
LogP2.36
Rot. Bonds3

About 5-[[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]methyl]azepan-2-one

5-[[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]methyl]azepan-2-one (PubChem CID 128907443) has the molecular formula C17H23ClN2O2 and a molecular weight of 322.84 g/mol. Its IUPAC name is 5-[[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]methyl]azepan-2-one.

Molecular Properties

Compound Name5-[[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]methyl]azepan-2-one
PubChem CID128907443
Molecular FormulaC17H23ClN2O2
Molecular Weight322.84 g/mol
Exact Mass322.14
IUPAC Name5-[[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]methyl]azepan-2-one
SMILESO=C1CCC(CN2CC[C@@H](O)[C@H]2c2ccc(Cl)cc2)CCN1
InChIInChI=1S/C17H23ClN2O2/c18-14-4-2-13(3-5-14)17-15(21)8-10-20(17)11-12-1-6-16(22)19-9-7-12/h2-5,12,15,17,21H,1,6-11H2,(H,19,22)/t12?,15-,17-/m1/s1
InChIKeyQWTUYJQMEWNXBM-VUOSCMKMSA-N
XLogP2.36
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]methyl]azepan-2-one?
The IUPAC name of 5-[[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]methyl]azepan-2-one (CID 128907443) is 5-[[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]methyl]azepan-2-one.
What is the SMILES notation for 5-[[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]methyl]azepan-2-one?
The canonical SMILES for 5-[[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]methyl]azepan-2-one is O=C1CCC(CN2CC[C@@H](O)[C@H]2c2ccc(Cl)cc2)CCN1.
What is the InChIKey of 5-[[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]methyl]azepan-2-one?
The InChIKey is QWTUYJQMEWNXBM-VUOSCMKMSA-N. The full InChI is InChI=1S/C17H23ClN2O2/c18-14-4-2-13(3-5-14)17-15(21)8-10-20(17)11-12-1-6-16(22)19-9-7-12/h2-5,12,15,17,21H,1,6-11H2,(H,19,22)/t12?,15-,17-/m1/s1.
What are the key properties of 5-[[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]methyl]azepan-2-one?
5-[[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]methyl]azepan-2-one has a molecular weight of 322.84 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]methyl]azepan-2-one is sourced from PubChem (CID 128907443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).