(3S,4R)-4-[(2R)-1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]-3-[(1R)-1-hydroxyethyl]azetidin-2-one

C14H23N3O4 — CID 86342811

IUPAC(3S,4R)-4-[(2R)-1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]-3-[(1R)-1-hydroxyethyl]azetidin-2-one
SMILESCC(=O)N1CCN(C(=O)[C@H](C)[C@H]2NC(=O)[C@@H]2[C@@H](C)O)CC1
InChIInChI=1S/C14H23N3O4/c1-8(12-11(9(2)18)13(20)15-12)14(21)17-6-4-16(5-7-17)10(3)19/h8-9,11-12,18H,4-7H2,1-3H3,(H,15,20)/t8-,9-,11-,12-/m1/s1
InChIKeyYOANHXILRPTFEH-CNVPUSNMSA-N
MW297.36 g/mol
LogP-1.19
Rot. Bonds3

About (3S,4R)-4-[(2R)-1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]-3-[(1R)-1-hydroxyethyl]azetidin-2-one

(3S,4R)-4-[(2R)-1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]-3-[(1R)-1-hydroxyethyl]azetidin-2-one (PubChem CID 86342811) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is (3S,4R)-4-[(2R)-1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]-3-[(1R)-1-hydroxyethyl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-4-[(2R)-1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]-3-[(1R)-1-hydroxyethyl]azetidin-2-one
PubChem CID86342811
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC Name(3S,4R)-4-[(2R)-1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]-3-[(1R)-1-hydroxyethyl]azetidin-2-one
SMILESCC(=O)N1CCN(C(=O)[C@H](C)[C@H]2NC(=O)[C@@H]2[C@@H](C)O)CC1
InChIInChI=1S/C14H23N3O4/c1-8(12-11(9(2)18)13(20)15-12)14(21)17-6-4-16(5-7-17)10(3)19/h8-9,11-12,18H,4-7H2,1-3H3,(H,15,20)/t8-,9-,11-,12-/m1/s1
InChIKeyYOANHXILRPTFEH-CNVPUSNMSA-N
XLogP-1.19
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 5-1.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[(2R)-1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]-3-[(1R)-1-hydroxyethyl]azetidin-2-one?
The IUPAC name of (3S,4R)-4-[(2R)-1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]-3-[(1R)-1-hydroxyethyl]azetidin-2-one (CID 86342811) is (3S,4R)-4-[(2R)-1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]-3-[(1R)-1-hydroxyethyl]azetidin-2-one.
What is the SMILES notation for (3S,4R)-4-[(2R)-1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]-3-[(1R)-1-hydroxyethyl]azetidin-2-one?
The canonical SMILES for (3S,4R)-4-[(2R)-1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]-3-[(1R)-1-hydroxyethyl]azetidin-2-one is CC(=O)N1CCN(C(=O)[C@H](C)[C@H]2NC(=O)[C@@H]2[C@@H](C)O)CC1.
What is the InChIKey of (3S,4R)-4-[(2R)-1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]-3-[(1R)-1-hydroxyethyl]azetidin-2-one?
The InChIKey is YOANHXILRPTFEH-CNVPUSNMSA-N. The full InChI is InChI=1S/C14H23N3O4/c1-8(12-11(9(2)18)13(20)15-12)14(21)17-6-4-16(5-7-17)10(3)19/h8-9,11-12,18H,4-7H2,1-3H3,(H,15,20)/t8-,9-,11-,12-/m1/s1.
What are the key properties of (3S,4R)-4-[(2R)-1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]-3-[(1R)-1-hydroxyethyl]azetidin-2-one?
(3S,4R)-4-[(2R)-1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]-3-[(1R)-1-hydroxyethyl]azetidin-2-one has a molecular weight of 297.36 g/mol, XLogP of -1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[(2R)-1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]-3-[(1R)-1-hydroxyethyl]azetidin-2-one is sourced from PubChem (CID 86342811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).