[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-2-phenylsulfanylphenyl)methanone

C19H21N3O3S — CID 120806877

IUPAC[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-2-phenylsulfanylphenyl)methanone
SMILESCC1(CN)CCN(C(=O)c2cc([N+](=O)[O-])ccc2Sc2ccccc2)C1
InChIInChI=1S/C19H21N3O3S/c1-19(12-20)9-10-21(13-19)18(23)16-11-14(22(24)25)7-8-17(16)26-15-5-3-2-4-6-15/h2-8,11H,9-10,12-13,20H2,1H3
InChIKeyHJNSTCPPQJVNON-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.56
Rot. Bonds5

About [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-2-phenylsulfanylphenyl)methanone

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-2-phenylsulfanylphenyl)methanone (PubChem CID 120806877) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-2-phenylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-2-phenylsulfanylphenyl)methanone
PubChem CID120806877
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-2-phenylsulfanylphenyl)methanone
SMILESCC1(CN)CCN(C(=O)c2cc([N+](=O)[O-])ccc2Sc2ccccc2)C1
InChIInChI=1S/C19H21N3O3S/c1-19(12-20)9-10-21(13-19)18(23)16-11-14(22(24)25)7-8-17(16)26-15-5-3-2-4-6-15/h2-8,11H,9-10,12-13,20H2,1H3
InChIKeyHJNSTCPPQJVNON-UHFFFAOYSA-N
XLogP3.56
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-aminopiperidin-1-yl)-(5-nitro-2-phenylsulfanylphenyl)methanone;hydrochloride
CID 119381599
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-nitrophenyl)methanone;hydrochloride
CID 120804354
(3S,4S)-4-methyl-1-(5-nitro-2-phenylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid
CID 122112644
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-1-benzofuran-2-yl)methanone
CID 120807391
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone
CID 120805645
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 120805166
3-methyl-1-(5-nitro-2-propan-2-ylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120529403
2-(4-methoxyphenyl)-2-[4-(5-nitro-2-phenylsulfanylbenzoyl)piperazin-1-yl]acetonitrile
CID 47011938
[2-(4-nitrophenyl)sulfanylphenyl]-pyrrolidin-1-ylmethanone
CID 2976913
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 120804313
[2-(4-nitrophenyl)sulfanylphenyl]-piperidin-1-ylmethanone
CID 806492
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-propan-2-yloxyphenyl)methanone
CID 120804729

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-2-phenylsulfanylphenyl)methanone?
The IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-2-phenylsulfanylphenyl)methanone (CID 120806877) is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-2-phenylsulfanylphenyl)methanone.
What is the SMILES notation for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-2-phenylsulfanylphenyl)methanone?
The canonical SMILES for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-2-phenylsulfanylphenyl)methanone is CC1(CN)CCN(C(=O)c2cc([N+](=O)[O-])ccc2Sc2ccccc2)C1.
What is the InChIKey of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-2-phenylsulfanylphenyl)methanone?
The InChIKey is HJNSTCPPQJVNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-19(12-20)9-10-21(13-19)18(23)16-11-14(22(24)25)7-8-17(16)26-15-5-3-2-4-6-15/h2-8,11H,9-10,12-13,20H2,1H3.
What are the key properties of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-2-phenylsulfanylphenyl)methanone?
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-2-phenylsulfanylphenyl)methanone has a molecular weight of 371.46 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-2-phenylsulfanylphenyl)methanone is sourced from PubChem (CID 120806877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).