(3S,4R)-1-acetyl-4-[4-(methylaminomethyl)phenyl]pyrrolidine-3-carboxamide

C15H21N3O2 — CID 110082220

IUPAC(3S,4R)-1-acetyl-4-[4-(methylaminomethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCNCc1ccc([C@@H]2CN(C(C)=O)C[C@H]2C(N)=O)cc1
InChIInChI=1S/C15H21N3O2/c1-10(19)18-8-13(14(9-18)15(16)20)12-5-3-11(4-6-12)7-17-2/h3-6,13-14,17H,7-9H2,1-2H3,(H2,16,20)/t13-,14+/m0/s1
InChIKeyRLIPTMUZSKIVQP-UONOGXRCSA-N
MW275.35 g/mol
LogP0.45
Rot. Bonds4

About (3S,4R)-1-acetyl-4-[4-(methylaminomethyl)phenyl]pyrrolidine-3-carboxamide

(3S,4R)-1-acetyl-4-[4-(methylaminomethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 110082220) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is (3S,4R)-1-acetyl-4-[4-(methylaminomethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-1-acetyl-4-[4-(methylaminomethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID110082220
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name(3S,4R)-1-acetyl-4-[4-(methylaminomethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCNCc1ccc([C@@H]2CN(C(C)=O)C[C@H]2C(N)=O)cc1
InChIInChI=1S/C15H21N3O2/c1-10(19)18-8-13(14(9-18)15(16)20)12-5-3-11(4-6-12)7-17-2/h3-6,13-14,17H,7-9H2,1-2H3,(H2,16,20)/t13-,14+/m0/s1
InChIKeyRLIPTMUZSKIVQP-UONOGXRCSA-N
XLogP0.45
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-acetyl-4-[4-(methylaminomethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-1-acetyl-4-[4-(methylaminomethyl)phenyl]pyrrolidine-3-carboxamide (CID 110082220) is (3S,4R)-1-acetyl-4-[4-(methylaminomethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-1-acetyl-4-[4-(methylaminomethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-1-acetyl-4-[4-(methylaminomethyl)phenyl]pyrrolidine-3-carboxamide is CNCc1ccc([C@@H]2CN(C(C)=O)C[C@H]2C(N)=O)cc1.
What is the InChIKey of (3S,4R)-1-acetyl-4-[4-(methylaminomethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is RLIPTMUZSKIVQP-UONOGXRCSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-10(19)18-8-13(14(9-18)15(16)20)12-5-3-11(4-6-12)7-17-2/h3-6,13-14,17H,7-9H2,1-2H3,(H2,16,20)/t13-,14+/m0/s1.
What are the key properties of (3S,4R)-1-acetyl-4-[4-(methylaminomethyl)phenyl]pyrrolidine-3-carboxamide?
(3S,4R)-1-acetyl-4-[4-(methylaminomethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 275.35 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-acetyl-4-[4-(methylaminomethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 110082220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).