(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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Related Compounds

1-(4-chloro-3-fluorophenyl)-3-(oxan-4-ylamino)pyrrolidin-2-one
CID 75441668
3-[1-(4-chloro-3-fluorophenyl)-2-oxopyrrolidin-3-yl]-1-(2,2-difluoroethyl)-1-methylurea
CID 75436656
N-[1-(4-chloro-3-fluorophenyl)-2-oxopyrrolidin-3-yl]-5-methyl-1,3-oxazole-4-carboxamide
CID 75395006
2-amino-N-[1-(4-chloro-3-fluorophenyl)-2-oxopyrrolidin-3-yl]-3-methoxypropanamide;hydrochloride
CID 120993763
2-[2-[[1-(4-chloro-3-fluorophenyl)-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]sulfanylacetic acid
CID 120551490
1-(4-chloro-3-fluorophenyl)-3-(1,4-dioxaspiro[4.5]decan-8-ylmethylamino)pyrrolidin-2-one
CID 102554153
N-[(3R)-1-(4-chloro-3-fluorophenyl)-2-oxopyrrolidin-3-yl]pyridine-4-carboxamide
CID 97329341
1-(4-chloro-3-fluorophenyl)-3-[(6-ethyl-2-methylpyrimidin-4-yl)amino]pyrrolidin-2-one
CID 133462212
(3S)-1-(4-chloro-3-fluorophenyl)-3-[methyl-[[(3R)-oxolan-3-yl]methyl]amino]pyrrolidin-2-one
CID 129378853
1-(4-chloro-3-methylphenyl)-3-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 42863491
1-(4-chloro-3-fluorophenyl)-3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]pyrrolidin-2-one
CID 110020322
N-[(3R)-1-(4-chloro-3-fluorophenyl)-2-oxopyrrolidin-3-yl]thiadiazole-5-carboxamide
CID 97329654

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).