1-[4-[2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]-3-methylimidazolidin-2-one

C17H21N3O4 — CID 71038680

IUPAC1-[4-[2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]-3-methylimidazolidin-2-one
SMILESC[C@@H](O)[C@H]1C(=O)N[C@@H]1CC(=O)c1ccc(N2CCN(C)C2=O)cc1
InChIInChI=1S/C17H21N3O4/c1-10(21)15-13(18-16(15)23)9-14(22)11-3-5-12(6-4-11)20-8-7-19(2)17(20)24/h3-6,10,13,15,21H,7-9H2,1-2H3,(H,18,23)/t10-,13-,15-/m1/s1
InChIKeyUAQOUPRPTLNWNO-WDBKCZKBSA-N
MW331.37 g/mol
LogP0.63
Rot. Bonds5

About 1-[4-[2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]-3-methylimidazolidin-2-one

1-[4-[2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]-3-methylimidazolidin-2-one (PubChem CID 71038680) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 1-[4-[2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]-3-methylimidazolidin-2-one.

Molecular Properties

Compound Name1-[4-[2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]-3-methylimidazolidin-2-one
PubChem CID71038680
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name1-[4-[2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]-3-methylimidazolidin-2-one
SMILESC[C@@H](O)[C@H]1C(=O)N[C@@H]1CC(=O)c1ccc(N2CCN(C)C2=O)cc1
InChIInChI=1S/C17H21N3O4/c1-10(21)15-13(18-16(15)23)9-14(22)11-3-5-12(6-4-11)20-8-7-19(2)17(20)24/h3-6,10,13,15,21H,7-9H2,1-2H3,(H,18,23)/t10-,13-,15-/m1/s1
InChIKeyUAQOUPRPTLNWNO-WDBKCZKBSA-N
XLogP0.63
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]-3-methylimidazolidin-2-one?
The IUPAC name of 1-[4-[2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]-3-methylimidazolidin-2-one (CID 71038680) is 1-[4-[2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]-3-methylimidazolidin-2-one.
What is the SMILES notation for 1-[4-[2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]-3-methylimidazolidin-2-one?
The canonical SMILES for 1-[4-[2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]-3-methylimidazolidin-2-one is C[C@@H](O)[C@H]1C(=O)N[C@@H]1CC(=O)c1ccc(N2CCN(C)C2=O)cc1.
What is the InChIKey of 1-[4-[2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]-3-methylimidazolidin-2-one?
The InChIKey is UAQOUPRPTLNWNO-WDBKCZKBSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-10(21)15-13(18-16(15)23)9-14(22)11-3-5-12(6-4-11)20-8-7-19(2)17(20)24/h3-6,10,13,15,21H,7-9H2,1-2H3,(H,18,23)/t10-,13-,15-/m1/s1.
What are the key properties of 1-[4-[2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]-3-methylimidazolidin-2-one?
1-[4-[2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]-3-methylimidazolidin-2-one has a molecular weight of 331.37 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]-3-methylimidazolidin-2-one is sourced from PubChem (CID 71038680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).