(3S)-3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,5-difluorophenyl)pyrrolidin-2-one

C16H19F2N3O2 — CID 125147070

IUPAC(3S)-3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,5-difluorophenyl)pyrrolidin-2-one
SMILESNC[C@H]1CCN(C(=O)[C@@H]2CCN(c3cc(F)cc(F)c3)C2=O)C1
InChIInChI=1S/C16H19F2N3O2/c17-11-5-12(18)7-13(6-11)21-4-2-14(16(21)23)15(22)20-3-1-10(8-19)9-20/h5-7,10,14H,1-4,8-9,19H2/t10-,14+/m1/s1
InChIKeyTZNAEQLFRAKLHA-YGRLFVJLSA-N
MW323.34 g/mol
LogP1.12
Rot. Bonds3

About (3S)-3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,5-difluorophenyl)pyrrolidin-2-one

(3S)-3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,5-difluorophenyl)pyrrolidin-2-one (PubChem CID 125147070) has the molecular formula C16H19F2N3O2 and a molecular weight of 323.34 g/mol. Its IUPAC name is (3S)-3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,5-difluorophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,5-difluorophenyl)pyrrolidin-2-one
PubChem CID125147070
Molecular FormulaC16H19F2N3O2
Molecular Weight323.34 g/mol
Exact Mass323.14
IUPAC Name(3S)-3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,5-difluorophenyl)pyrrolidin-2-one
SMILESNC[C@H]1CCN(C(=O)[C@@H]2CCN(c3cc(F)cc(F)c3)C2=O)C1
InChIInChI=1S/C16H19F2N3O2/c17-11-5-12(18)7-13(6-11)21-4-2-14(16(21)23)15(22)20-3-1-10(8-19)9-20/h5-7,10,14H,1-4,8-9,19H2/t10-,14+/m1/s1
InChIKeyTZNAEQLFRAKLHA-YGRLFVJLSA-N
XLogP1.12
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3-bromophenyl)pyrrolidin-2-one
CID 124611408
(3S)-3-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(3,5-dimethylphenyl)pyrrolidin-2-one
CID 124695127
(2R)-4-[(3S)-1-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carbonyl]morpholine-2-carboxylic acid
CID 125152682
(3S)-3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-1-(3,5-difluorophenyl)pyrrolidin-2-one
CID 124807559
(3R)-3-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
CID 124695032
1-[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119353711
1-(3,5-dimethylphenyl)-3-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 166193469
1-(3,5-difluorophenyl)-4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 119541329
(3R)-1-(3,5-difluorophenyl)-3-hydroxypyrrolidin-2-one
CID 59593460
N-(2-aminoethyl)-1-[1-(3,5-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]piperidine-3-carboxamide
CID 119481119
3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one;hydrochloride
CID 119542482
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]methanone
CID 125134461

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,5-difluorophenyl)pyrrolidin-2-one?
The IUPAC name of (3S)-3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,5-difluorophenyl)pyrrolidin-2-one (CID 125147070) is (3S)-3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,5-difluorophenyl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,5-difluorophenyl)pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,5-difluorophenyl)pyrrolidin-2-one is NC[C@H]1CCN(C(=O)[C@@H]2CCN(c3cc(F)cc(F)c3)C2=O)C1.
What is the InChIKey of (3S)-3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,5-difluorophenyl)pyrrolidin-2-one?
The InChIKey is TZNAEQLFRAKLHA-YGRLFVJLSA-N. The full InChI is InChI=1S/C16H19F2N3O2/c17-11-5-12(18)7-13(6-11)21-4-2-14(16(21)23)15(22)20-3-1-10(8-19)9-20/h5-7,10,14H,1-4,8-9,19H2/t10-,14+/m1/s1.
What are the key properties of (3S)-3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,5-difluorophenyl)pyrrolidin-2-one?
(3S)-3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,5-difluorophenyl)pyrrolidin-2-one has a molecular weight of 323.34 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,5-difluorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 125147070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).