(3S,4R)-4-(4-aminophenyl)-1-methylpyrrolidine-3-carboxamide

C12H17N3O — CID 99986873

IUPAC(3S,4R)-4-(4-aminophenyl)-1-methylpyrrolidine-3-carboxamide
SMILESCN1C[C@@H](C(N)=O)[C@H](c2ccc(N)cc2)C1
InChIInChI=1S/C12H17N3O/c1-15-6-10(11(7-15)12(14)16)8-2-4-9(13)5-3-8/h2-5,10-11H,6-7,13H2,1H3,(H2,14,16)/t10-,11+/m0/s1
InChIKeyYCCOQNRQQQVWEX-WDEREUQCSA-N
MW219.29 g/mol
LogP0.40
Rot. Bonds2

About (3S,4R)-4-(4-aminophenyl)-1-methylpyrrolidine-3-carboxamide

(3S,4R)-4-(4-aminophenyl)-1-methylpyrrolidine-3-carboxamide (PubChem CID 99986873) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is (3S,4R)-4-(4-aminophenyl)-1-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-4-(4-aminophenyl)-1-methylpyrrolidine-3-carboxamide
PubChem CID99986873
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name(3S,4R)-4-(4-aminophenyl)-1-methylpyrrolidine-3-carboxamide
SMILESCN1C[C@@H](C(N)=O)[C@H](c2ccc(N)cc2)C1
InChIInChI=1S/C12H17N3O/c1-15-6-10(11(7-15)12(14)16)8-2-4-9(13)5-3-8/h2-5,10-11H,6-7,13H2,1H3,(H2,14,16)/t10-,11+/m0/s1
InChIKeyYCCOQNRQQQVWEX-WDEREUQCSA-N
XLogP0.40
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-aminophenyl)-1-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-4-(4-aminophenyl)-1-methylpyrrolidine-3-carboxamide (CID 99986873) is (3S,4R)-4-(4-aminophenyl)-1-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-4-(4-aminophenyl)-1-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-4-(4-aminophenyl)-1-methylpyrrolidine-3-carboxamide is CN1C[C@@H](C(N)=O)[C@H](c2ccc(N)cc2)C1.
What is the InChIKey of (3S,4R)-4-(4-aminophenyl)-1-methylpyrrolidine-3-carboxamide?
The InChIKey is YCCOQNRQQQVWEX-WDEREUQCSA-N. The full InChI is InChI=1S/C12H17N3O/c1-15-6-10(11(7-15)12(14)16)8-2-4-9(13)5-3-8/h2-5,10-11H,6-7,13H2,1H3,(H2,14,16)/t10-,11+/m0/s1.
What are the key properties of (3S,4R)-4-(4-aminophenyl)-1-methylpyrrolidine-3-carboxamide?
(3S,4R)-4-(4-aminophenyl)-1-methylpyrrolidine-3-carboxamide has a molecular weight of 219.29 g/mol, XLogP of 0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-aminophenyl)-1-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 99986873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).