(3S,4R)-3-amino-4-[(1S)-1-(dibenzylamino)ethyl]-3-(2-hydroxyethyl)pyrrolidin-2-one

C22H29N3O2 — CID 100936901

IUPAC(3S,4R)-3-amino-4-[(1S)-1-(dibenzylamino)ethyl]-3-(2-hydroxyethyl)pyrrolidin-2-one
SMILESC[C@@H]([C@H]1CNC(=O)[C@]1(N)CCO)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H29N3O2/c1-17(20-14-24-21(27)22(20,23)12-13-26)25(15-18-8-4-2-5-9-18)16-19-10-6-3-7-11-19/h2-11,17,20,26H,12-16,23H2,1H3,(H,24,27)/t17-,20+,22-/m0/s1
InChIKeyXSRGFJRWSLEEEX-WEYGHZABSA-N
MW367.49 g/mol
LogP1.90
Rot. Bonds8

About (3S,4R)-3-amino-4-[(1S)-1-(dibenzylamino)ethyl]-3-(2-hydroxyethyl)pyrrolidin-2-one

(3S,4R)-3-amino-4-[(1S)-1-(dibenzylamino)ethyl]-3-(2-hydroxyethyl)pyrrolidin-2-one (PubChem CID 100936901) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is (3S,4R)-3-amino-4-[(1S)-1-(dibenzylamino)ethyl]-3-(2-hydroxyethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-amino-4-[(1S)-1-(dibenzylamino)ethyl]-3-(2-hydroxyethyl)pyrrolidin-2-one
PubChem CID100936901
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name(3S,4R)-3-amino-4-[(1S)-1-(dibenzylamino)ethyl]-3-(2-hydroxyethyl)pyrrolidin-2-one
SMILESC[C@@H]([C@H]1CNC(=O)[C@]1(N)CCO)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H29N3O2/c1-17(20-14-24-21(27)22(20,23)12-13-26)25(15-18-8-4-2-5-9-18)16-19-10-6-3-7-11-19/h2-11,17,20,26H,12-16,23H2,1H3,(H,24,27)/t17-,20+,22-/m0/s1
InChIKeyXSRGFJRWSLEEEX-WEYGHZABSA-N
XLogP1.90
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-2-[(1S)-1-(dibenzylamino)ethyl]-5-oxaspiro[2.4]heptan-4-one
CID 100936907
3-(dibenzylamino)-4-methylhexane-2,5-dione
CID 135163861
(1S)-N,N-dibenzyl-1-[(2R)-oxiran-2-yl]ethanamine
CID 11173187
2-[benzyl(2-hydroxyethyl)amino]propanoic acid
CID 62115110
2-[1-aminopropan-2-yl(benzyl)amino]ethanol
CID 62116860
(2R)-2-(dibenzylamino)propanoic acid
CID 10754456
3-[benzyl(ethyl)amino]butan-1-ol
CID 134382987
N,N-dibenzyl-1-piperidin-2-ylethanamine
CID 131021341
3-[benzyl(1-cyclopropylethyl)amino]-N-carbamoylpropanamide
CID 74655069
(2S)-2-[benzyl(ethyl)amino]propan-1-ol
CID 14327251
ethyl 2-[benzyl(2-hydroxyethyl)amino]propanoate
CID 62116345
(3R,4R)-4-[[benzyl(methyl)sulfamoyl]-methylamino]pyrrolidin-3-ol
CID 43598392

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-amino-4-[(1S)-1-(dibenzylamino)ethyl]-3-(2-hydroxyethyl)pyrrolidin-2-one?
The IUPAC name of (3S,4R)-3-amino-4-[(1S)-1-(dibenzylamino)ethyl]-3-(2-hydroxyethyl)pyrrolidin-2-one (CID 100936901) is (3S,4R)-3-amino-4-[(1S)-1-(dibenzylamino)ethyl]-3-(2-hydroxyethyl)pyrrolidin-2-one.
What is the SMILES notation for (3S,4R)-3-amino-4-[(1S)-1-(dibenzylamino)ethyl]-3-(2-hydroxyethyl)pyrrolidin-2-one?
The canonical SMILES for (3S,4R)-3-amino-4-[(1S)-1-(dibenzylamino)ethyl]-3-(2-hydroxyethyl)pyrrolidin-2-one is C[C@@H]([C@H]1CNC(=O)[C@]1(N)CCO)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (3S,4R)-3-amino-4-[(1S)-1-(dibenzylamino)ethyl]-3-(2-hydroxyethyl)pyrrolidin-2-one?
The InChIKey is XSRGFJRWSLEEEX-WEYGHZABSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-17(20-14-24-21(27)22(20,23)12-13-26)25(15-18-8-4-2-5-9-18)16-19-10-6-3-7-11-19/h2-11,17,20,26H,12-16,23H2,1H3,(H,24,27)/t17-,20+,22-/m0/s1.
What are the key properties of (3S,4R)-3-amino-4-[(1S)-1-(dibenzylamino)ethyl]-3-(2-hydroxyethyl)pyrrolidin-2-one?
(3S,4R)-3-amino-4-[(1S)-1-(dibenzylamino)ethyl]-3-(2-hydroxyethyl)pyrrolidin-2-one has a molecular weight of 367.49 g/mol, XLogP of 1.90, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-amino-4-[(1S)-1-(dibenzylamino)ethyl]-3-(2-hydroxyethyl)pyrrolidin-2-one is sourced from PubChem (CID 100936901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).