(2R,3S)-2-[(3,4-dichlorophenyl)methylamino]-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;methane

C20H25Cl2N3O2 — CID 161477369

IUPAC(2R,3S)-2-[(3,4-dichlorophenyl)methylamino]-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;methane
SMILESC.O=C([C@H](NCc1ccc(Cl)c(Cl)c1)[C@@H](O)c1ccncc1)N1CCCC1
InChIInChI=1S/C19H21Cl2N3O2.CH4/c20-15-4-3-13(11-16(15)21)12-23-17(19(26)24-9-1-2-10-24)18(25)14-5-7-22-8-6-14;/h3-8,11,17-18,23,25H,1-2,9-10,12H2;1H4/t17-,18+;/m1./s1
InChIKeyWDWVRNXLULSDPK-URBRKQAFSA-N
MW410.35 g/mol
LogP3.84
Rot. Bonds6

About (2R,3S)-2-[(3,4-dichlorophenyl)methylamino]-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;methane

(2R,3S)-2-[(3,4-dichlorophenyl)methylamino]-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;methane (PubChem CID 161477369) has the molecular formula C20H25Cl2N3O2 and a molecular weight of 410.35 g/mol. Its IUPAC name is (2R,3S)-2-[(3,4-dichlorophenyl)methylamino]-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;methane.

Molecular Properties

Compound Name(2R,3S)-2-[(3,4-dichlorophenyl)methylamino]-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;methane
PubChem CID161477369
Molecular FormulaC20H25Cl2N3O2
Molecular Weight410.35 g/mol
Exact Mass409.13
IUPAC Name(2R,3S)-2-[(3,4-dichlorophenyl)methylamino]-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;methane
SMILESC.O=C([C@H](NCc1ccc(Cl)c(Cl)c1)[C@@H](O)c1ccncc1)N1CCCC1
InChIInChI=1S/C19H21Cl2N3O2.CH4/c20-15-4-3-13(11-16(15)21)12-23-17(19(26)24-9-1-2-10-24)18(25)14-5-7-22-8-6-14;/h3-8,11,17-18,23,25H,1-2,9-10,12H2;1H4/t17-,18+;/m1./s1
InChIKeyWDWVRNXLULSDPK-URBRKQAFSA-N
XLogP3.84
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.35
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(3,4-dichlorophenyl)methylamino]-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;methane?
The IUPAC name of (2R,3S)-2-[(3,4-dichlorophenyl)methylamino]-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;methane (CID 161477369) is (2R,3S)-2-[(3,4-dichlorophenyl)methylamino]-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;methane.
What is the SMILES notation for (2R,3S)-2-[(3,4-dichlorophenyl)methylamino]-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;methane?
The canonical SMILES for (2R,3S)-2-[(3,4-dichlorophenyl)methylamino]-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;methane is C.O=C([C@H](NCc1ccc(Cl)c(Cl)c1)[C@@H](O)c1ccncc1)N1CCCC1.
What is the InChIKey of (2R,3S)-2-[(3,4-dichlorophenyl)methylamino]-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;methane?
The InChIKey is WDWVRNXLULSDPK-URBRKQAFSA-N. The full InChI is InChI=1S/C19H21Cl2N3O2.CH4/c20-15-4-3-13(11-16(15)21)12-23-17(19(26)24-9-1-2-10-24)18(25)14-5-7-22-8-6-14;/h3-8,11,17-18,23,25H,1-2,9-10,12H2;1H4/t17-,18+;/m1./s1.
What are the key properties of (2R,3S)-2-[(3,4-dichlorophenyl)methylamino]-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;methane?
(2R,3S)-2-[(3,4-dichlorophenyl)methylamino]-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;methane has a molecular weight of 410.35 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(3,4-dichlorophenyl)methylamino]-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;methane is sourced from PubChem (CID 161477369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).