(2S,4S)-4-amino-N-[1-(3-chloroanilino)-2-methylpropan-2-yl]-1-methylpyrrolidine-2-carboxamide

C16H25ClN4O — CID 56713673

IUPAC(2S,4S)-4-amino-N-[1-(3-chloroanilino)-2-methylpropan-2-yl]-1-methylpyrrolidine-2-carboxamide
SMILESCN1C[C@@H](N)C[C@H]1C(=O)NC(C)(C)CNc1cccc(Cl)c1
InChIInChI=1S/C16H25ClN4O/c1-16(2,10-19-13-6-4-5-11(17)7-13)20-15(22)14-8-12(18)9-21(14)3/h4-7,12,14,19H,8-10,18H2,1-3H3,(H,20,22)/t12-,14-/m0/s1
InChIKeyJXOKHVASONKBLI-JSGCOSHPSA-N
MW324.86 g/mol
LogP1.68
Rot. Bonds5

About (2S,4S)-4-amino-N-[1-(3-chloroanilino)-2-methylpropan-2-yl]-1-methylpyrrolidine-2-carboxamide

(2S,4S)-4-amino-N-[1-(3-chloroanilino)-2-methylpropan-2-yl]-1-methylpyrrolidine-2-carboxamide (PubChem CID 56713673) has the molecular formula C16H25ClN4O and a molecular weight of 324.86 g/mol. Its IUPAC name is (2S,4S)-4-amino-N-[1-(3-chloroanilino)-2-methylpropan-2-yl]-1-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-amino-N-[1-(3-chloroanilino)-2-methylpropan-2-yl]-1-methylpyrrolidine-2-carboxamide
PubChem CID56713673
Molecular FormulaC16H25ClN4O
Molecular Weight324.86 g/mol
Exact Mass324.17
IUPAC Name(2S,4S)-4-amino-N-[1-(3-chloroanilino)-2-methylpropan-2-yl]-1-methylpyrrolidine-2-carboxamide
SMILESCN1C[C@@H](N)C[C@H]1C(=O)NC(C)(C)CNc1cccc(Cl)c1
InChIInChI=1S/C16H25ClN4O/c1-16(2,10-19-13-6-4-5-11(17)7-13)20-15(22)14-8-12(18)9-21(14)3/h4-7,12,14,19H,8-10,18H2,1-3H3,(H,20,22)/t12-,14-/m0/s1
InChIKeyJXOKHVASONKBLI-JSGCOSHPSA-N
XLogP1.68
TPSA70.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.86
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-amino-N-[1-(3-chloroanilino)-2-methylpropan-2-yl]-1-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-amino-N-[1-(3-chloroanilino)-2-methylpropan-2-yl]-1-methylpyrrolidine-2-carboxamide (CID 56713673) is (2S,4S)-4-amino-N-[1-(3-chloroanilino)-2-methylpropan-2-yl]-1-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-amino-N-[1-(3-chloroanilino)-2-methylpropan-2-yl]-1-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-amino-N-[1-(3-chloroanilino)-2-methylpropan-2-yl]-1-methylpyrrolidine-2-carboxamide is CN1C[C@@H](N)C[C@H]1C(=O)NC(C)(C)CNc1cccc(Cl)c1.
What is the InChIKey of (2S,4S)-4-amino-N-[1-(3-chloroanilino)-2-methylpropan-2-yl]-1-methylpyrrolidine-2-carboxamide?
The InChIKey is JXOKHVASONKBLI-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H25ClN4O/c1-16(2,10-19-13-6-4-5-11(17)7-13)20-15(22)14-8-12(18)9-21(14)3/h4-7,12,14,19H,8-10,18H2,1-3H3,(H,20,22)/t12-,14-/m0/s1.
What are the key properties of (2S,4S)-4-amino-N-[1-(3-chloroanilino)-2-methylpropan-2-yl]-1-methylpyrrolidine-2-carboxamide?
(2S,4S)-4-amino-N-[1-(3-chloroanilino)-2-methylpropan-2-yl]-1-methylpyrrolidine-2-carboxamide has a molecular weight of 324.86 g/mol, XLogP of 1.68, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-amino-N-[1-(3-chloroanilino)-2-methylpropan-2-yl]-1-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 56713673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).