(5S)-5-[(1S)-2-[bis[(2R)-butan-2-yl]amino]-1-hydroxyethyl]-1-[(2-chlorophenyl)methyl]pyrrolidin-2-one

C21H33ClN2O2 — CID 10317679

IUPAC(5S)-5-[(1S)-2-[bis[(2R)-butan-2-yl]amino]-1-hydroxyethyl]-1-[(2-chlorophenyl)methyl]pyrrolidin-2-one
SMILESCC[C@@H](C)N(C[C@H](O)[C@@H]1CCC(=O)N1Cc1ccccc1Cl)[C@H](C)CC
InChIInChI=1S/C21H33ClN2O2/c1-5-15(3)23(16(4)6-2)14-20(25)19-11-12-21(26)24(19)13-17-9-7-8-10-18(17)22/h7-10,15-16,19-20,25H,5-6,11-14H2,1-4H3/t15-,16-,19+,20+/m1/s1
InChIKeyYNGZJSALRCLELM-YKCBXCCJSA-N
MW380.96 g/mol
LogP4.09
Rot. Bonds9

About (5S)-5-[(1S)-2-[bis[(2R)-butan-2-yl]amino]-1-hydroxyethyl]-1-[(2-chlorophenyl)methyl]pyrrolidin-2-one

(5S)-5-[(1S)-2-[bis[(2R)-butan-2-yl]amino]-1-hydroxyethyl]-1-[(2-chlorophenyl)methyl]pyrrolidin-2-one (PubChem CID 10317679) has the molecular formula C21H33ClN2O2 and a molecular weight of 380.96 g/mol. Its IUPAC name is (5S)-5-[(1S)-2-[bis[(2R)-butan-2-yl]amino]-1-hydroxyethyl]-1-[(2-chlorophenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[(1S)-2-[bis[(2R)-butan-2-yl]amino]-1-hydroxyethyl]-1-[(2-chlorophenyl)methyl]pyrrolidin-2-one
PubChem CID10317679
Molecular FormulaC21H33ClN2O2
Molecular Weight380.96 g/mol
Exact Mass380.22
IUPAC Name(5S)-5-[(1S)-2-[bis[(2R)-butan-2-yl]amino]-1-hydroxyethyl]-1-[(2-chlorophenyl)methyl]pyrrolidin-2-one
SMILESCC[C@@H](C)N(C[C@H](O)[C@@H]1CCC(=O)N1Cc1ccccc1Cl)[C@H](C)CC
InChIInChI=1S/C21H33ClN2O2/c1-5-15(3)23(16(4)6-2)14-20(25)19-11-12-21(26)24(19)13-17-9-7-8-10-18(17)22/h7-10,15-16,19-20,25H,5-6,11-14H2,1-4H3/t15-,16-,19+,20+/m1/s1
InChIKeyYNGZJSALRCLELM-YKCBXCCJSA-N
XLogP4.09
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.96
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(1S)-2-[bis[(2R)-butan-2-yl]amino]-1-hydroxyethyl]-1-[(2-chlorophenyl)methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[(1S)-2-[bis[(2R)-butan-2-yl]amino]-1-hydroxyethyl]-1-[(2-chlorophenyl)methyl]pyrrolidin-2-one (CID 10317679) is (5S)-5-[(1S)-2-[bis[(2R)-butan-2-yl]amino]-1-hydroxyethyl]-1-[(2-chlorophenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[(1S)-2-[bis[(2R)-butan-2-yl]amino]-1-hydroxyethyl]-1-[(2-chlorophenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[(1S)-2-[bis[(2R)-butan-2-yl]amino]-1-hydroxyethyl]-1-[(2-chlorophenyl)methyl]pyrrolidin-2-one is CC[C@@H](C)N(C[C@H](O)[C@@H]1CCC(=O)N1Cc1ccccc1Cl)[C@H](C)CC.
What is the InChIKey of (5S)-5-[(1S)-2-[bis[(2R)-butan-2-yl]amino]-1-hydroxyethyl]-1-[(2-chlorophenyl)methyl]pyrrolidin-2-one?
The InChIKey is YNGZJSALRCLELM-YKCBXCCJSA-N. The full InChI is InChI=1S/C21H33ClN2O2/c1-5-15(3)23(16(4)6-2)14-20(25)19-11-12-21(26)24(19)13-17-9-7-8-10-18(17)22/h7-10,15-16,19-20,25H,5-6,11-14H2,1-4H3/t15-,16-,19+,20+/m1/s1.
What are the key properties of (5S)-5-[(1S)-2-[bis[(2R)-butan-2-yl]amino]-1-hydroxyethyl]-1-[(2-chlorophenyl)methyl]pyrrolidin-2-one?
(5S)-5-[(1S)-2-[bis[(2R)-butan-2-yl]amino]-1-hydroxyethyl]-1-[(2-chlorophenyl)methyl]pyrrolidin-2-one has a molecular weight of 380.96 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(1S)-2-[bis[(2R)-butan-2-yl]amino]-1-hydroxyethyl]-1-[(2-chlorophenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 10317679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).