(2S,4R)-N-benzyl-N-[2-(dimethylamino)ethyl]-4-hydroxy-1-(oxan-4-yl)pyrrolidine-2-carboxamide

C21H33N3O3 — CID 155880491

IUPAC(2S,4R)-N-benzyl-N-[2-(dimethylamino)ethyl]-4-hydroxy-1-(oxan-4-yl)pyrrolidine-2-carboxamide
SMILESCN(C)CCN(Cc1ccccc1)C(=O)[C@@H]1C[C@@H](O)CN1C1CCOCC1
InChIInChI=1S/C21H33N3O3/c1-22(2)10-11-23(15-17-6-4-3-5-7-17)21(26)20-14-19(25)16-24(20)18-8-12-27-13-9-18/h3-7,18-20,25H,8-16H2,1-2H3/t19-,20+/m1/s1
InChIKeyJLIQXICHBOEHKK-UXHICEINSA-N
MW375.51 g/mol
LogP1.19
Rot. Bonds7

About (2S,4R)-N-benzyl-N-[2-(dimethylamino)ethyl]-4-hydroxy-1-(oxan-4-yl)pyrrolidine-2-carboxamide

(2S,4R)-N-benzyl-N-[2-(dimethylamino)ethyl]-4-hydroxy-1-(oxan-4-yl)pyrrolidine-2-carboxamide (PubChem CID 155880491) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is (2S,4R)-N-benzyl-N-[2-(dimethylamino)ethyl]-4-hydroxy-1-(oxan-4-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-benzyl-N-[2-(dimethylamino)ethyl]-4-hydroxy-1-(oxan-4-yl)pyrrolidine-2-carboxamide
PubChem CID155880491
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Name(2S,4R)-N-benzyl-N-[2-(dimethylamino)ethyl]-4-hydroxy-1-(oxan-4-yl)pyrrolidine-2-carboxamide
SMILESCN(C)CCN(Cc1ccccc1)C(=O)[C@@H]1C[C@@H](O)CN1C1CCOCC1
InChIInChI=1S/C21H33N3O3/c1-22(2)10-11-23(15-17-6-4-3-5-7-17)21(26)20-14-19(25)16-24(20)18-8-12-27-13-9-18/h3-7,18-20,25H,8-16H2,1-2H3/t19-,20+/m1/s1
InChIKeyJLIQXICHBOEHKK-UXHICEINSA-N
XLogP1.19
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-benzyl-N-[2-(dimethylamino)ethyl]-4-hydroxy-1-(oxan-4-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-benzyl-N-[2-(dimethylamino)ethyl]-4-hydroxy-1-(oxan-4-yl)pyrrolidine-2-carboxamide (CID 155880491) is (2S,4R)-N-benzyl-N-[2-(dimethylamino)ethyl]-4-hydroxy-1-(oxan-4-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-benzyl-N-[2-(dimethylamino)ethyl]-4-hydroxy-1-(oxan-4-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-benzyl-N-[2-(dimethylamino)ethyl]-4-hydroxy-1-(oxan-4-yl)pyrrolidine-2-carboxamide is CN(C)CCN(Cc1ccccc1)C(=O)[C@@H]1C[C@@H](O)CN1C1CCOCC1.
What is the InChIKey of (2S,4R)-N-benzyl-N-[2-(dimethylamino)ethyl]-4-hydroxy-1-(oxan-4-yl)pyrrolidine-2-carboxamide?
The InChIKey is JLIQXICHBOEHKK-UXHICEINSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-22(2)10-11-23(15-17-6-4-3-5-7-17)21(26)20-14-19(25)16-24(20)18-8-12-27-13-9-18/h3-7,18-20,25H,8-16H2,1-2H3/t19-,20+/m1/s1.
What are the key properties of (2S,4R)-N-benzyl-N-[2-(dimethylamino)ethyl]-4-hydroxy-1-(oxan-4-yl)pyrrolidine-2-carboxamide?
(2S,4R)-N-benzyl-N-[2-(dimethylamino)ethyl]-4-hydroxy-1-(oxan-4-yl)pyrrolidine-2-carboxamide has a molecular weight of 375.51 g/mol, XLogP of 1.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-benzyl-N-[2-(dimethylamino)ethyl]-4-hydroxy-1-(oxan-4-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 155880491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).