(2R,4S)-1-benzylsulfonyl-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide

C21H26N2O5S — CID 110196935

IUPAC(2R,4S)-1-benzylsulfonyl-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@H]1C[C@H](Oc2ccccc2)CN1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C21H26N2O5S/c1-27-13-12-22-21(24)20-14-19(28-18-10-6-3-7-11-18)15-23(20)29(25,26)16-17-8-4-2-5-9-17/h2-11,19-20H,12-16H2,1H3,(H,22,24)/t19-,20+/m0/s1
InChIKeyOVVUADOKOUMUDO-VQTJNVASSA-N
MW418.52 g/mol
LogP1.80
Rot. Bonds9

About (2R,4S)-1-benzylsulfonyl-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide

(2R,4S)-1-benzylsulfonyl-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide (PubChem CID 110196935) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is (2R,4S)-1-benzylsulfonyl-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-1-benzylsulfonyl-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide
PubChem CID110196935
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name(2R,4S)-1-benzylsulfonyl-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@H]1C[C@H](Oc2ccccc2)CN1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C21H26N2O5S/c1-27-13-12-22-21(24)20-14-19(28-18-10-6-3-7-11-18)15-23(20)29(25,26)16-17-8-4-2-5-9-17/h2-11,19-20H,12-16H2,1H3,(H,22,24)/t19-,20+/m0/s1
InChIKeyOVVUADOKOUMUDO-VQTJNVASSA-N
XLogP1.80
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-benzylsulfonyl-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-1-benzylsulfonyl-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide (CID 110196935) is (2R,4S)-1-benzylsulfonyl-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-1-benzylsulfonyl-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-1-benzylsulfonyl-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide is COCCNC(=O)[C@H]1C[C@H](Oc2ccccc2)CN1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of (2R,4S)-1-benzylsulfonyl-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide?
The InChIKey is OVVUADOKOUMUDO-VQTJNVASSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-27-13-12-22-21(24)20-14-19(28-18-10-6-3-7-11-18)15-23(20)29(25,26)16-17-8-4-2-5-9-17/h2-11,19-20H,12-16H2,1H3,(H,22,24)/t19-,20+/m0/s1.
What are the key properties of (2R,4S)-1-benzylsulfonyl-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide?
(2R,4S)-1-benzylsulfonyl-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide has a molecular weight of 418.52 g/mol, XLogP of 1.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-benzylsulfonyl-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 110196935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).