1-cyclopropyl-N-methyl-N-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine

C15H21N3O4S — CID 146088174

IUPAC1-cyclopropyl-N-methyl-N-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine
SMILESCN(c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])C1CCN(C2CC2)C1
InChIInChI=1S/C15H21N3O4S/c1-16(12-7-8-17(10-12)11-3-4-11)14-6-5-13(23(2,21)22)9-15(14)18(19)20/h5-6,9,11-12H,3-4,7-8,10H2,1-2H3
InChIKeyHVCNOHUGHSLJCM-UHFFFAOYSA-N
MW339.42 g/mol
LogP1.67
Rot. Bonds5

About 1-cyclopropyl-N-methyl-N-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine

1-cyclopropyl-N-methyl-N-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine (PubChem CID 146088174) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is 1-cyclopropyl-N-methyl-N-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name1-cyclopropyl-N-methyl-N-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine
PubChem CID146088174
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Name1-cyclopropyl-N-methyl-N-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine
SMILESCN(c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])C1CCN(C2CC2)C1
InChIInChI=1S/C15H21N3O4S/c1-16(12-7-8-17(10-12)11-3-4-11)14-6-5-13(23(2,21)22)9-15(14)18(19)20/h5-6,9,11-12H,3-4,7-8,10H2,1-2H3
InChIKeyHVCNOHUGHSLJCM-UHFFFAOYSA-N
XLogP1.67
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-methyl-N-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine?
The IUPAC name of 1-cyclopropyl-N-methyl-N-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine (CID 146088174) is 1-cyclopropyl-N-methyl-N-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine.
What is the SMILES notation for 1-cyclopropyl-N-methyl-N-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine?
The canonical SMILES for 1-cyclopropyl-N-methyl-N-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine is CN(c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])C1CCN(C2CC2)C1.
What is the InChIKey of 1-cyclopropyl-N-methyl-N-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine?
The InChIKey is HVCNOHUGHSLJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-16(12-7-8-17(10-12)11-3-4-11)14-6-5-13(23(2,21)22)9-15(14)18(19)20/h5-6,9,11-12H,3-4,7-8,10H2,1-2H3.
What are the key properties of 1-cyclopropyl-N-methyl-N-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine?
1-cyclopropyl-N-methyl-N-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine has a molecular weight of 339.42 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-methyl-N-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine is sourced from PubChem (CID 146088174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).