(2-amino-5-nitrophenyl)-[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]methanone

C13H17N3O3S — CID 99790609

IUPAC(2-amino-5-nitrophenyl)-[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]methanone
SMILESCSC[C@@H]1CCCN1C(=O)c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C13H17N3O3S/c1-20-8-10-3-2-6-15(10)13(17)11-7-9(16(18)19)4-5-12(11)14/h4-5,7,10H,2-3,6,8,14H2,1H3/t10-/m0/s1
InChIKeyGMNMIYIVIXWRBU-JTQLQIEISA-N
MW295.36 g/mol
LogP2.14
Rot. Bonds4

About (2-amino-5-nitrophenyl)-[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]methanone

(2-amino-5-nitrophenyl)-[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 99790609) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is (2-amino-5-nitrophenyl)-[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-amino-5-nitrophenyl)-[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]methanone
PubChem CID99790609
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name(2-amino-5-nitrophenyl)-[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]methanone
SMILESCSC[C@@H]1CCCN1C(=O)c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C13H17N3O3S/c1-20-8-10-3-2-6-15(10)13(17)11-7-9(16(18)19)4-5-12(11)14/h4-5,7,10H,2-3,6,8,14H2,1H3/t10-/m0/s1
InChIKeyGMNMIYIVIXWRBU-JTQLQIEISA-N
XLogP2.14
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(aminomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 81483341
[2-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone
CID 115312066
[2-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-4-nitrophenyl)methanone;hydrochloride
CID 119632797
(2-fluoro-4-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81483960
[2-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride
CID 119649039
[2-(bromomethyl)pyrrolidin-1-yl]-(2-methoxy-4-nitrophenyl)methanone
CID 104784759
[(2R)-2-[(2S)-2-hydroxypropyl]pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 124591735
[2-(methylaminomethyl)piperidin-1-yl]-(2-methyl-5-nitrophenyl)methanone
CID 63249291
(2-hydroxyphenyl)-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]methanone
CID 84594199
[2-(bromomethyl)azepan-1-yl]-(2-fluoro-4-nitrophenyl)methanone
CID 116639333
(2-amino-5-nitrophenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 62930359
(2-amino-5-nitrophenyl)-(3-methylmorpholin-4-yl)methanone
CID 62059334

Frequently Asked Questions

What is the IUPAC name of (2-amino-5-nitrophenyl)-[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2-amino-5-nitrophenyl)-[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]methanone (CID 99790609) is (2-amino-5-nitrophenyl)-[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-amino-5-nitrophenyl)-[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-amino-5-nitrophenyl)-[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]methanone is CSC[C@@H]1CCCN1C(=O)c1cc([N+](=O)[O-])ccc1N.
What is the InChIKey of (2-amino-5-nitrophenyl)-[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is GMNMIYIVIXWRBU-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-20-8-10-3-2-6-15(10)13(17)11-7-9(16(18)19)4-5-12(11)14/h4-5,7,10H,2-3,6,8,14H2,1H3/t10-/m0/s1.
What are the key properties of (2-amino-5-nitrophenyl)-[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]methanone?
(2-amino-5-nitrophenyl)-[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 295.36 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-nitrophenyl)-[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 99790609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).