[(3R)-3-aminopyrrolidin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]methanone

C15H21N3O3S — CID 119412461

IUPAC[(3R)-3-aminopyrrolidin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]methanone
SMILESCc1cc(N2CCCS2(=O)=O)ccc1C(=O)N1CC[C@@H](N)C1
InChIInChI=1S/C15H21N3O3S/c1-11-9-13(18-6-2-8-22(18,20)21)3-4-14(11)15(19)17-7-5-12(16)10-17/h3-4,9,12H,2,5-8,10,16H2,1H3/t12-/m1/s1
InChIKeyRKWRHZMWMXKVRI-GFCCVEGCSA-N
MW323.42 g/mol
LogP0.71
Rot. Bonds2

About [(3R)-3-aminopyrrolidin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]methanone

[(3R)-3-aminopyrrolidin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]methanone (PubChem CID 119412461) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is [(3R)-3-aminopyrrolidin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]methanone.

Molecular Properties

Compound Name[(3R)-3-aminopyrrolidin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]methanone
PubChem CID119412461
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Name[(3R)-3-aminopyrrolidin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]methanone
SMILESCc1cc(N2CCCS2(=O)=O)ccc1C(=O)N1CC[C@@H](N)C1
InChIInChI=1S/C15H21N3O3S/c1-11-9-13(18-6-2-8-22(18,20)21)3-4-14(11)15(19)17-7-5-12(16)10-17/h3-4,9,12H,2,5-8,10,16H2,1H3/t12-/m1/s1
InChIKeyRKWRHZMWMXKVRI-GFCCVEGCSA-N
XLogP0.71
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]piperidine-4-carboxylic acid
CID 119349201
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]methanone
CID 120657274
[2-(aminomethyl)pyrrolidin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]methanone;hydrochloride
CID 119633721
[(3R)-3-aminopyrrolidin-1-yl]-(4-bromo-2-methylphenyl)methanone
CID 81470129
(3-aminopyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone
CID 62067347
5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoic acid
CID 63653009
[2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone
CID 124589210
(2S)-2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]propanoic acid
CID 119942706
(3-aminopyrrolidin-1-yl)-(2-methyl-5-sulfanylphenyl)methanone
CID 107027847
(2R)-2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]-3-methylbutanoic acid
CID 119368089
(3-aminopyrrolidin-1-yl)-(3,4-dimethylphenyl)methanone;hydrochloride
CID 119483089
(4-aminopiperidin-1-yl)-(4-chloro-2-methylphenyl)methanone
CID 114028051

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]methanone?
The IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]methanone (CID 119412461) is [(3R)-3-aminopyrrolidin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]methanone.
What is the SMILES notation for [(3R)-3-aminopyrrolidin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]methanone?
The canonical SMILES for [(3R)-3-aminopyrrolidin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]methanone is Cc1cc(N2CCCS2(=O)=O)ccc1C(=O)N1CC[C@@H](N)C1.
What is the InChIKey of [(3R)-3-aminopyrrolidin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]methanone?
The InChIKey is RKWRHZMWMXKVRI-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-11-9-13(18-6-2-8-22(18,20)21)3-4-14(11)15(19)17-7-5-12(16)10-17/h3-4,9,12H,2,5-8,10,16H2,1H3/t12-/m1/s1.
What are the key properties of [(3R)-3-aminopyrrolidin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]methanone?
[(3R)-3-aminopyrrolidin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]methanone has a molecular weight of 323.42 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopyrrolidin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]methanone is sourced from PubChem (CID 119412461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).