(2S,4S)-N-(3,4-dimethylphenyl)-2-(morpholine-4-carbonyl)-4-phenoxypyrrolidine-1-carboxamide

C24H29N3O4 — CID 110198208

IUPAC(2S,4S)-N-(3,4-dimethylphenyl)-2-(morpholine-4-carbonyl)-4-phenoxypyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2C[C@@H](Oc3ccccc3)C[C@H]2C(=O)N2CCOCC2)cc1C
InChIInChI=1S/C24H29N3O4/c1-17-8-9-19(14-18(17)2)25-24(29)27-16-21(31-20-6-4-3-5-7-20)15-22(27)23(28)26-10-12-30-13-11-26/h3-9,14,21-22H,10-13,15-16H2,1-2H3,(H,25,29)/t21-,22-/m0/s1
InChIKeyNCFKWXPQFCXANV-VXKWHMMOSA-N
MW423.51 g/mol
LogP3.22
Rot. Bonds4

About (2S,4S)-N-(3,4-dimethylphenyl)-2-(morpholine-4-carbonyl)-4-phenoxypyrrolidine-1-carboxamide

(2S,4S)-N-(3,4-dimethylphenyl)-2-(morpholine-4-carbonyl)-4-phenoxypyrrolidine-1-carboxamide (PubChem CID 110198208) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is (2S,4S)-N-(3,4-dimethylphenyl)-2-(morpholine-4-carbonyl)-4-phenoxypyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-(3,4-dimethylphenyl)-2-(morpholine-4-carbonyl)-4-phenoxypyrrolidine-1-carboxamide
PubChem CID110198208
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name(2S,4S)-N-(3,4-dimethylphenyl)-2-(morpholine-4-carbonyl)-4-phenoxypyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2C[C@@H](Oc3ccccc3)C[C@H]2C(=O)N2CCOCC2)cc1C
InChIInChI=1S/C24H29N3O4/c1-17-8-9-19(14-18(17)2)25-24(29)27-16-21(31-20-6-4-3-5-7-20)15-22(27)23(28)26-10-12-30-13-11-26/h3-9,14,21-22H,10-13,15-16H2,1-2H3,(H,25,29)/t21-,22-/m0/s1
InChIKeyNCFKWXPQFCXANV-VXKWHMMOSA-N
XLogP3.22
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-(3,4-dimethylphenyl)-2-(morpholine-4-carbonyl)-4-phenoxypyrrolidine-1-carboxamide?
The IUPAC name of (2S,4S)-N-(3,4-dimethylphenyl)-2-(morpholine-4-carbonyl)-4-phenoxypyrrolidine-1-carboxamide (CID 110198208) is (2S,4S)-N-(3,4-dimethylphenyl)-2-(morpholine-4-carbonyl)-4-phenoxypyrrolidine-1-carboxamide.
What is the SMILES notation for (2S,4S)-N-(3,4-dimethylphenyl)-2-(morpholine-4-carbonyl)-4-phenoxypyrrolidine-1-carboxamide?
The canonical SMILES for (2S,4S)-N-(3,4-dimethylphenyl)-2-(morpholine-4-carbonyl)-4-phenoxypyrrolidine-1-carboxamide is Cc1ccc(NC(=O)N2C[C@@H](Oc3ccccc3)C[C@H]2C(=O)N2CCOCC2)cc1C.
What is the InChIKey of (2S,4S)-N-(3,4-dimethylphenyl)-2-(morpholine-4-carbonyl)-4-phenoxypyrrolidine-1-carboxamide?
The InChIKey is NCFKWXPQFCXANV-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-17-8-9-19(14-18(17)2)25-24(29)27-16-21(31-20-6-4-3-5-7-20)15-22(27)23(28)26-10-12-30-13-11-26/h3-9,14,21-22H,10-13,15-16H2,1-2H3,(H,25,29)/t21-,22-/m0/s1.
What are the key properties of (2S,4S)-N-(3,4-dimethylphenyl)-2-(morpholine-4-carbonyl)-4-phenoxypyrrolidine-1-carboxamide?
(2S,4S)-N-(3,4-dimethylphenyl)-2-(morpholine-4-carbonyl)-4-phenoxypyrrolidine-1-carboxamide has a molecular weight of 423.51 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-(3,4-dimethylphenyl)-2-(morpholine-4-carbonyl)-4-phenoxypyrrolidine-1-carboxamide is sourced from PubChem (CID 110198208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).