(4S,5S)-4-[(3S)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-methyl-5-thiophen-2-ylpyrrolidin-2-one

C15H21N3O2S — CID 125146356

IUPAC(4S,5S)-4-[(3S)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-methyl-5-thiophen-2-ylpyrrolidin-2-one
SMILESCN1C(=O)C[C@H](C(=O)N2CC[C@@H](CN)C2)[C@H]1c1cccs1
InChIInChI=1S/C15H21N3O2S/c1-17-13(19)7-11(14(17)12-3-2-6-21-12)15(20)18-5-4-10(8-16)9-18/h2-3,6,10-11,14H,4-5,7-9,16H2,1H3/t10-,11-,14-/m0/s1
InChIKeyIPKAHVJFNSHTJR-MJVIPROJSA-N
MW307.42 g/mol
LogP1.07
Rot. Bonds3

About (4S,5S)-4-[(3S)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-methyl-5-thiophen-2-ylpyrrolidin-2-one

(4S,5S)-4-[(3S)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-methyl-5-thiophen-2-ylpyrrolidin-2-one (PubChem CID 125146356) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is (4S,5S)-4-[(3S)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-methyl-5-thiophen-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5S)-4-[(3S)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-methyl-5-thiophen-2-ylpyrrolidin-2-one
PubChem CID125146356
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name(4S,5S)-4-[(3S)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-methyl-5-thiophen-2-ylpyrrolidin-2-one
SMILESCN1C(=O)C[C@H](C(=O)N2CC[C@@H](CN)C2)[C@H]1c1cccs1
InChIInChI=1S/C15H21N3O2S/c1-17-13(19)7-11(14(17)12-3-2-6-21-12)15(20)18-5-4-10(8-16)9-18/h2-3,6,10-11,14H,4-5,7-9,16H2,1H3/t10-,11-,14-/m0/s1
InChIKeyIPKAHVJFNSHTJR-MJVIPROJSA-N
XLogP1.07
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S,5S)-4-[(3S)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-methyl-5-thiophen-2-ylpyrrolidin-2-one with MolForge

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Related Compounds

1-methyl-4-(piperidine-1-carbonyl)-5-thiophen-2-ylpyrrolidin-2-one
CID 75538102
(4R,5S)-1-methyl-4-(morpholine-4-carbonyl)-5-thiophen-2-ylpyrrolidin-2-one
CID 97457021
1-(1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl)-N-propan-2-ylpiperidine-4-carboxamide
CID 91953964
(2S)-4-[(2S,3S)-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]morpholine-2-carboxylic acid
CID 125152129
5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-1-methyl-6-phenylpiperidin-2-one
CID 119485273
(2S,3S)-N-(cyclopropylmethyl)-N,1-dimethyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 95748637
2-[methyl-(1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl)amino]acetic acid
CID 119172352
2-[methyl-[(2S,3R)-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]acetic acid
CID 125154369
(5R,6R)-5-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-6-thiophen-2-ylpiperidin-2-one
CID 124853509
N-cyclohexyl-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 75538079
(5R,6S)-5-[(3R,4R)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-1-methyl-6-thiophen-2-ylpiperidin-2-one
CID 96513209
4-[[[(2S,3S)-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 125151166

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-[(3S)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-methyl-5-thiophen-2-ylpyrrolidin-2-one?
The IUPAC name of (4S,5S)-4-[(3S)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-methyl-5-thiophen-2-ylpyrrolidin-2-one (CID 125146356) is (4S,5S)-4-[(3S)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-methyl-5-thiophen-2-ylpyrrolidin-2-one.
What is the SMILES notation for (4S,5S)-4-[(3S)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-methyl-5-thiophen-2-ylpyrrolidin-2-one?
The canonical SMILES for (4S,5S)-4-[(3S)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-methyl-5-thiophen-2-ylpyrrolidin-2-one is CN1C(=O)C[C@H](C(=O)N2CC[C@@H](CN)C2)[C@H]1c1cccs1.
What is the InChIKey of (4S,5S)-4-[(3S)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-methyl-5-thiophen-2-ylpyrrolidin-2-one?
The InChIKey is IPKAHVJFNSHTJR-MJVIPROJSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-17-13(19)7-11(14(17)12-3-2-6-21-12)15(20)18-5-4-10(8-16)9-18/h2-3,6,10-11,14H,4-5,7-9,16H2,1H3/t10-,11-,14-/m0/s1.
What are the key properties of (4S,5S)-4-[(3S)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-methyl-5-thiophen-2-ylpyrrolidin-2-one?
(4S,5S)-4-[(3S)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-methyl-5-thiophen-2-ylpyrrolidin-2-one has a molecular weight of 307.42 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-[(3S)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-methyl-5-thiophen-2-ylpyrrolidin-2-one is sourced from PubChem (CID 125146356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).