4-[2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]propanoyl]piperazine-1-carboxamide

C13H22N4O4 — CID 121433489

IUPAC4-[2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]propanoyl]piperazine-1-carboxamide
SMILESCC(C(=O)N1CCN(C(N)=O)CC1)[C@H]1NC(=O)[C@@H]1[C@@H](C)O
InChIInChI=1S/C13H22N4O4/c1-7(10-9(8(2)18)11(19)15-10)12(20)16-3-5-17(6-4-16)13(14)21/h7-10,18H,3-6H2,1-2H3,(H2,14,21)(H,15,19)/t7?,8-,9-,10-/m1/s1
InChIKeyDHXIHVNOGRSSHG-NPTNVHDASA-N
MW298.34 g/mol
LogP-1.66
Rot. Bonds3

About 4-[2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]propanoyl]piperazine-1-carboxamide

4-[2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]propanoyl]piperazine-1-carboxamide (PubChem CID 121433489) has the molecular formula C13H22N4O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 4-[2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]propanoyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]propanoyl]piperazine-1-carboxamide
PubChem CID121433489
Molecular FormulaC13H22N4O4
Molecular Weight298.34 g/mol
Exact Mass298.16
IUPAC Name4-[2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]propanoyl]piperazine-1-carboxamide
SMILESCC(C(=O)N1CCN(C(N)=O)CC1)[C@H]1NC(=O)[C@@H]1[C@@H](C)O
InChIInChI=1S/C13H22N4O4/c1-7(10-9(8(2)18)11(19)15-10)12(20)16-3-5-17(6-4-16)13(14)21/h7-10,18H,3-6H2,1-2H3,(H2,14,21)(H,15,19)/t7?,8-,9-,10-/m1/s1
InChIKeyDHXIHVNOGRSSHG-NPTNVHDASA-N
XLogP-1.66
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 5-1.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2R)-2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]propanoyl]piperazine-1-carboxamide
CID 86343000
(3S,4R)-4-[(2R)-1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]-3-[(1R)-1-hydroxyethyl]azetidin-2-one
CID 86342811
(3S,4R)-3-[(1R)-1-hydroxyethyl]-4-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]azetidin-2-one
CID 122447696
2-[(2S,3R)-3-[(1S)-1-hydroxyethyl]-4-oxoazetidin-2-yl]propanoic acid
CID 175279308
2-[(2S,3R)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]propanoic acid
CID 175279299
(3S,4R)-3-[(1R)-1-hydroxyethyl]-4-[(2R)-1-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1-oxopropan-2-yl]azetidin-2-one
CID 122473333
1-[(2R,3S)-2-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4-oxoazetidin-3-yl]ethyl 2,2-dimethylpropanoate
CID 121433476
ethyl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate
CID 11832064
(3S,4S)-3-[(1S)-1-hydroxyethyl]-4-methylazetidin-2-one
CID 55302117
2-[3-(1-hydroxyethyl)-4-oxoazetidin-2-yl]acetic acid
CID 13374060
4-(3-oxopentan-2-yl)-3-propan-2-ylazetidin-2-one
CID 144843383
aziridine;aziridine-1-carboxamide
CID 157196797

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]propanoyl]piperazine-1-carboxamide?
The IUPAC name of 4-[2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]propanoyl]piperazine-1-carboxamide (CID 121433489) is 4-[2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]propanoyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]propanoyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]propanoyl]piperazine-1-carboxamide is CC(C(=O)N1CCN(C(N)=O)CC1)[C@H]1NC(=O)[C@@H]1[C@@H](C)O.
What is the InChIKey of 4-[2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]propanoyl]piperazine-1-carboxamide?
The InChIKey is DHXIHVNOGRSSHG-NPTNVHDASA-N. The full InChI is InChI=1S/C13H22N4O4/c1-7(10-9(8(2)18)11(19)15-10)12(20)16-3-5-17(6-4-16)13(14)21/h7-10,18H,3-6H2,1-2H3,(H2,14,21)(H,15,19)/t7?,8-,9-,10-/m1/s1.
What are the key properties of 4-[2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]propanoyl]piperazine-1-carboxamide?
4-[2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]propanoyl]piperazine-1-carboxamide has a molecular weight of 298.34 g/mol, XLogP of -1.66, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]propanoyl]piperazine-1-carboxamide is sourced from PubChem (CID 121433489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).