1-[(3S)-3-[(4-methylthiophen-2-yl)methylamino]pyrrolidin-1-yl]ethanone

C12H18N2OS — CID 145484891

IUPAC1-[(3S)-3-[(4-methylthiophen-2-yl)methylamino]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@H](NCc2cc(C)cs2)C1
InChIInChI=1S/C12H18N2OS/c1-9-5-12(16-8-9)6-13-11-3-4-14(7-11)10(2)15/h5,8,11,13H,3-4,6-7H2,1-2H3/t11-/m0/s1
InChIKeyJUUWZVVOODBNEN-NSHDSACASA-N
MW238.36 g/mol
LogP1.77
Rot. Bonds3

About 1-[(3S)-3-[(4-methylthiophen-2-yl)methylamino]pyrrolidin-1-yl]ethanone

1-[(3S)-3-[(4-methylthiophen-2-yl)methylamino]pyrrolidin-1-yl]ethanone (PubChem CID 145484891) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 1-[(3S)-3-[(4-methylthiophen-2-yl)methylamino]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[(4-methylthiophen-2-yl)methylamino]pyrrolidin-1-yl]ethanone
PubChem CID145484891
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name1-[(3S)-3-[(4-methylthiophen-2-yl)methylamino]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@H](NCc2cc(C)cs2)C1
InChIInChI=1S/C12H18N2OS/c1-9-5-12(16-8-9)6-13-11-3-4-14(7-11)10(2)15/h5,8,11,13H,3-4,6-7H2,1-2H3/t11-/m0/s1
InChIKeyJUUWZVVOODBNEN-NSHDSACASA-N
XLogP1.77
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[(5-bromothiophen-3-yl)methylamino]pyrrolidin-1-yl]ethanone
CID 115697951
1-[3-[(3-methylthiophen-2-yl)methylamino]pyrrolidin-1-yl]ethanone
CID 115697955
5-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]methyl]thiophene-3-carboxylic acid
CID 107239346
1-[(3S)-3-(2-methylpropylamino)pyrrolidin-1-yl]ethanone
CID 42553313
1-[4-[(4-bromothiophen-2-yl)methylamino]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 43747754
ethane;1-[3-(ethylamino)pyrrolidin-1-yl]ethanone
CID 143082403
[4-[(4-bromothiophen-2-yl)methylamino]piperidin-1-yl]-cyclopropylmethanone
CID 43434784
1-[3-(cyclopentylmethylamino)pyrrolidin-1-yl]ethanone
CID 115908114
1-[3-(benzylamino)piperidin-1-yl]ethanone
CID 83993665
tert-butyl 4-[(4-carbamoylthiophen-2-yl)methylamino]piperidine-1-carboxylate
CID 103801907
1-[(3R)-3-(methylamino)pyrrolidin-1-yl]ethanone;hydrochloride
CID 172646265
5-[[(1-ethylpiperidin-4-yl)amino]methyl]thiophene-3-carboxamide
CID 79614458

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[(4-methylthiophen-2-yl)methylamino]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(3S)-3-[(4-methylthiophen-2-yl)methylamino]pyrrolidin-1-yl]ethanone (CID 145484891) is 1-[(3S)-3-[(4-methylthiophen-2-yl)methylamino]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-[(4-methylthiophen-2-yl)methylamino]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-[(4-methylthiophen-2-yl)methylamino]pyrrolidin-1-yl]ethanone is CC(=O)N1CC[C@H](NCc2cc(C)cs2)C1.
What is the InChIKey of 1-[(3S)-3-[(4-methylthiophen-2-yl)methylamino]pyrrolidin-1-yl]ethanone?
The InChIKey is JUUWZVVOODBNEN-NSHDSACASA-N. The full InChI is InChI=1S/C12H18N2OS/c1-9-5-12(16-8-9)6-13-11-3-4-14(7-11)10(2)15/h5,8,11,13H,3-4,6-7H2,1-2H3/t11-/m0/s1.
What are the key properties of 1-[(3S)-3-[(4-methylthiophen-2-yl)methylamino]pyrrolidin-1-yl]ethanone?
1-[(3S)-3-[(4-methylthiophen-2-yl)methylamino]pyrrolidin-1-yl]ethanone has a molecular weight of 238.36 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[(4-methylthiophen-2-yl)methylamino]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 145484891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).