2-[4-[(4-chlorophenyl)methylamino]phenyl]-1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone

C19H21ClN2O3 — CID 170160022

IUPAC2-[4-[(4-chlorophenyl)methylamino]phenyl]-1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
SMILESO=C(Cc1ccc(NCc2ccc(Cl)cc2)cc1)N1C[C@@H](O)[C@H](O)C1
InChIInChI=1S/C19H21ClN2O3/c20-15-5-1-14(2-6-15)10-21-16-7-3-13(4-8-16)9-19(25)22-11-17(23)18(24)12-22/h1-8,17-18,21,23-24H,9-12H2/t17-,18-/m1/s1
InChIKeyRCDCKIBHBIEDTL-QZTJIDSGSA-N
MW360.84 g/mol
LogP2.06
Rot. Bonds5

About 2-[4-[(4-chlorophenyl)methylamino]phenyl]-1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone

2-[4-[(4-chlorophenyl)methylamino]phenyl]-1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone (PubChem CID 170160022) has the molecular formula C19H21ClN2O3 and a molecular weight of 360.84 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)methylamino]phenyl]-1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)methylamino]phenyl]-1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
PubChem CID170160022
Molecular FormulaC19H21ClN2O3
Molecular Weight360.84 g/mol
Exact Mass360.12
IUPAC Name2-[4-[(4-chlorophenyl)methylamino]phenyl]-1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
SMILESO=C(Cc1ccc(NCc2ccc(Cl)cc2)cc1)N1C[C@@H](O)[C@H](O)C1
InChIInChI=1S/C19H21ClN2O3/c20-15-5-1-14(2-6-15)10-21-16-7-3-13(4-8-16)9-19(25)22-11-17(23)18(24)12-22/h1-8,17-18,21,23-24H,9-12H2/t17-,18-/m1/s1
InChIKeyRCDCKIBHBIEDTL-QZTJIDSGSA-N
XLogP2.06
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)methylamino]phenyl]-1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[4-[(4-chlorophenyl)methylamino]phenyl]-1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone (CID 170160022) is 2-[4-[(4-chlorophenyl)methylamino]phenyl]-1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)methylamino]phenyl]-1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[4-[(4-chlorophenyl)methylamino]phenyl]-1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone is O=C(Cc1ccc(NCc2ccc(Cl)cc2)cc1)N1C[C@@H](O)[C@H](O)C1.
What is the InChIKey of 2-[4-[(4-chlorophenyl)methylamino]phenyl]-1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone?
The InChIKey is RCDCKIBHBIEDTL-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H21ClN2O3/c20-15-5-1-14(2-6-15)10-21-16-7-3-13(4-8-16)9-19(25)22-11-17(23)18(24)12-22/h1-8,17-18,21,23-24H,9-12H2/t17-,18-/m1/s1.
What are the key properties of 2-[4-[(4-chlorophenyl)methylamino]phenyl]-1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone?
2-[4-[(4-chlorophenyl)methylamino]phenyl]-1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone has a molecular weight of 360.84 g/mol, XLogP of 2.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)methylamino]phenyl]-1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 170160022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).