(3S)-1-(4-chloro-3-fluorophenyl)-3-[[(2R)-4-morpholin-4-yl-4-oxobutan-2-yl]amino]pyrrolidin-2-one

C18H23ClFN3O3 — CID 97333013

IUPAC(3S)-1-(4-chloro-3-fluorophenyl)-3-[[(2R)-4-morpholin-4-yl-4-oxobutan-2-yl]amino]pyrrolidin-2-one
SMILESC[C@H](CC(=O)N1CCOCC1)N[C@H]1CCN(c2ccc(Cl)c(F)c2)C1=O
InChIInChI=1S/C18H23ClFN3O3/c1-12(10-17(24)22-6-8-26-9-7-22)21-16-4-5-23(18(16)25)13-2-3-14(19)15(20)11-13/h2-3,11-12,16,21H,4-10H2,1H3/t12-,16+/m1/s1
InChIKeyRPNAKAJGMRFUPC-WBMJQRKESA-N
MW383.85 g/mol
LogP1.81
Rot. Bonds5

About (3S)-1-(4-chloro-3-fluorophenyl)-3-[[(2R)-4-morpholin-4-yl-4-oxobutan-2-yl]amino]pyrrolidin-2-one

(3S)-1-(4-chloro-3-fluorophenyl)-3-[[(2R)-4-morpholin-4-yl-4-oxobutan-2-yl]amino]pyrrolidin-2-one (PubChem CID 97333013) has the molecular formula C18H23ClFN3O3 and a molecular weight of 383.85 g/mol. Its IUPAC name is (3S)-1-(4-chloro-3-fluorophenyl)-3-[[(2R)-4-morpholin-4-yl-4-oxobutan-2-yl]amino]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-(4-chloro-3-fluorophenyl)-3-[[(2R)-4-morpholin-4-yl-4-oxobutan-2-yl]amino]pyrrolidin-2-one
PubChem CID97333013
Molecular FormulaC18H23ClFN3O3
Molecular Weight383.85 g/mol
Exact Mass383.14
IUPAC Name(3S)-1-(4-chloro-3-fluorophenyl)-3-[[(2R)-4-morpholin-4-yl-4-oxobutan-2-yl]amino]pyrrolidin-2-one
SMILESC[C@H](CC(=O)N1CCOCC1)N[C@H]1CCN(c2ccc(Cl)c(F)c2)C1=O
InChIInChI=1S/C18H23ClFN3O3/c1-12(10-17(24)22-6-8-26-9-7-22)21-16-4-5-23(18(16)25)13-2-3-14(19)15(20)11-13/h2-3,11-12,16,21H,4-10H2,1H3/t12-,16+/m1/s1
InChIKeyRPNAKAJGMRFUPC-WBMJQRKESA-N
XLogP1.81
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.85
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-chloro-3-fluorophenyl)-3-[[(2R)-4-morpholin-4-yl-4-oxobutan-2-yl]amino]pyrrolidin-2-one?
The IUPAC name of (3S)-1-(4-chloro-3-fluorophenyl)-3-[[(2R)-4-morpholin-4-yl-4-oxobutan-2-yl]amino]pyrrolidin-2-one (CID 97333013) is (3S)-1-(4-chloro-3-fluorophenyl)-3-[[(2R)-4-morpholin-4-yl-4-oxobutan-2-yl]amino]pyrrolidin-2-one.
What is the SMILES notation for (3S)-1-(4-chloro-3-fluorophenyl)-3-[[(2R)-4-morpholin-4-yl-4-oxobutan-2-yl]amino]pyrrolidin-2-one?
The canonical SMILES for (3S)-1-(4-chloro-3-fluorophenyl)-3-[[(2R)-4-morpholin-4-yl-4-oxobutan-2-yl]amino]pyrrolidin-2-one is C[C@H](CC(=O)N1CCOCC1)N[C@H]1CCN(c2ccc(Cl)c(F)c2)C1=O.
What is the InChIKey of (3S)-1-(4-chloro-3-fluorophenyl)-3-[[(2R)-4-morpholin-4-yl-4-oxobutan-2-yl]amino]pyrrolidin-2-one?
The InChIKey is RPNAKAJGMRFUPC-WBMJQRKESA-N. The full InChI is InChI=1S/C18H23ClFN3O3/c1-12(10-17(24)22-6-8-26-9-7-22)21-16-4-5-23(18(16)25)13-2-3-14(19)15(20)11-13/h2-3,11-12,16,21H,4-10H2,1H3/t12-,16+/m1/s1.
What are the key properties of (3S)-1-(4-chloro-3-fluorophenyl)-3-[[(2R)-4-morpholin-4-yl-4-oxobutan-2-yl]amino]pyrrolidin-2-one?
(3S)-1-(4-chloro-3-fluorophenyl)-3-[[(2R)-4-morpholin-4-yl-4-oxobutan-2-yl]amino]pyrrolidin-2-one has a molecular weight of 383.85 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-chloro-3-fluorophenyl)-3-[[(2R)-4-morpholin-4-yl-4-oxobutan-2-yl]amino]pyrrolidin-2-one is sourced from PubChem (CID 97333013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).