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

C21H33N3O3 — CID 155880507

IUPAC(2S,4R)-N-[2-[benzyl(ethyl)amino]ethyl]-4-hydroxy-1-(oxan-4-yl)pyrrolidine-2-carboxamide
SMILESCCN(CCNC(=O)[C@@H]1C[C@@H](O)CN1C1CCOCC1)Cc1ccccc1
InChIInChI=1S/C21H33N3O3/c1-2-23(15-17-6-4-3-5-7-17)11-10-22-21(26)20-14-19(25)16-24(20)18-8-12-27-13-9-18/h3-7,18-20,25H,2,8-16H2,1H3,(H,22,26)/t19-,20+/m1/s1
InChIKeyVKQKIVASYHMLHK-UXHICEINSA-N
MW375.51 g/mol
LogP1.24
Rot. Bonds8

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

(2S,4R)-N-[2-[benzyl(ethyl)amino]ethyl]-4-hydroxy-1-(oxan-4-yl)pyrrolidine-2-carboxamide (PubChem CID 155880507) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is (2S,4R)-N-[2-[benzyl(ethyl)amino]ethyl]-4-hydroxy-1-(oxan-4-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[2-[benzyl(ethyl)amino]ethyl]-4-hydroxy-1-(oxan-4-yl)pyrrolidine-2-carboxamide
PubChem CID155880507
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Name(2S,4R)-N-[2-[benzyl(ethyl)amino]ethyl]-4-hydroxy-1-(oxan-4-yl)pyrrolidine-2-carboxamide
SMILESCCN(CCNC(=O)[C@@H]1C[C@@H](O)CN1C1CCOCC1)Cc1ccccc1
InChIInChI=1S/C21H33N3O3/c1-2-23(15-17-6-4-3-5-7-17)11-10-22-21(26)20-14-19(25)16-24(20)18-8-12-27-13-9-18/h3-7,18-20,25H,2,8-16H2,1H3,(H,22,26)/t19-,20+/m1/s1
InChIKeyVKQKIVASYHMLHK-UXHICEINSA-N
XLogP1.24
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[2-[benzyl(ethyl)amino]ethyl]-4-hydroxy-1-(oxan-4-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[2-[benzyl(ethyl)amino]ethyl]-4-hydroxy-1-(oxan-4-yl)pyrrolidine-2-carboxamide (CID 155880507) is (2S,4R)-N-[2-[benzyl(ethyl)amino]ethyl]-4-hydroxy-1-(oxan-4-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[2-[benzyl(ethyl)amino]ethyl]-4-hydroxy-1-(oxan-4-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[2-[benzyl(ethyl)amino]ethyl]-4-hydroxy-1-(oxan-4-yl)pyrrolidine-2-carboxamide is CCN(CCNC(=O)[C@@H]1C[C@@H](O)CN1C1CCOCC1)Cc1ccccc1.
What is the InChIKey of (2S,4R)-N-[2-[benzyl(ethyl)amino]ethyl]-4-hydroxy-1-(oxan-4-yl)pyrrolidine-2-carboxamide?
The InChIKey is VKQKIVASYHMLHK-UXHICEINSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-2-23(15-17-6-4-3-5-7-17)11-10-22-21(26)20-14-19(25)16-24(20)18-8-12-27-13-9-18/h3-7,18-20,25H,2,8-16H2,1H3,(H,22,26)/t19-,20+/m1/s1.
What are the key properties of (2S,4R)-N-[2-[benzyl(ethyl)amino]ethyl]-4-hydroxy-1-(oxan-4-yl)pyrrolidine-2-carboxamide?
(2S,4R)-N-[2-[benzyl(ethyl)amino]ethyl]-4-hydroxy-1-(oxan-4-yl)pyrrolidine-2-carboxamide has a molecular weight of 375.51 g/mol, XLogP of 1.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[2-[benzyl(ethyl)amino]ethyl]-4-hydroxy-1-(oxan-4-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 155880507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).