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

C19H27N3O4 — CID 122447696

IUPAC(3S,4R)-3-[(1R)-1-hydroxyethyl]-4-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]azetidin-2-one
SMILESCOc1ccc(N2CCN(C(=O)C(C)[C@H]3NC(=O)[C@@H]3[C@@H](C)O)CC2)cc1
InChIInChI=1S/C19H27N3O4/c1-12(17-16(13(2)23)18(24)20-17)19(25)22-10-8-21(9-11-22)14-4-6-15(26-3)7-5-14/h4-7,12-13,16-17,23H,8-11H2,1-3H3,(H,20,24)/t12?,13-,16-,17-/m1/s1
InChIKeyKWAWLAIEISUBKW-BQZPIORYSA-N
MW361.44 g/mol
LogP0.48
Rot. Bonds5

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

(3S,4R)-3-[(1R)-1-hydroxyethyl]-4-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]azetidin-2-one (PubChem CID 122447696) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is (3S,4R)-3-[(1R)-1-hydroxyethyl]-4-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-[(1R)-1-hydroxyethyl]-4-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]azetidin-2-one
PubChem CID122447696
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Name(3S,4R)-3-[(1R)-1-hydroxyethyl]-4-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]azetidin-2-one
SMILESCOc1ccc(N2CCN(C(=O)C(C)[C@H]3NC(=O)[C@@H]3[C@@H](C)O)CC2)cc1
InChIInChI=1S/C19H27N3O4/c1-12(17-16(13(2)23)18(24)20-17)19(25)22-10-8-21(9-11-22)14-4-6-15(26-3)7-5-14/h4-7,12-13,16-17,23H,8-11H2,1-3H3,(H,20,24)/t12?,13-,16-,17-/m1/s1
InChIKeyKWAWLAIEISUBKW-BQZPIORYSA-N
XLogP0.48
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-cyclopropyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 110416964
4-[(2R)-2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]propanoyl]piperazine-1-carboxamide
CID 86343000
4-[2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]propanoyl]piperazine-1-carboxamide
CID 121433489
2-hydroxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylethanone
CID 110879916
[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]urea
CID 18159287
(2S)-2-(4-tert-butylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 7428494
2-amino-1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride
CID 18545089
(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 7759872
4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-2-one
CID 110682116
3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-(2-methylpropyl)imidazolidine-2,4-dione
CID 18089201
4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N-propan-2-ylbenzamide
CID 109043150
(1S,2R,3S,4S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98368835

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[(1R)-1-hydroxyethyl]-4-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]azetidin-2-one?
The IUPAC name of (3S,4R)-3-[(1R)-1-hydroxyethyl]-4-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]azetidin-2-one (CID 122447696) is (3S,4R)-3-[(1R)-1-hydroxyethyl]-4-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]azetidin-2-one.
What is the SMILES notation for (3S,4R)-3-[(1R)-1-hydroxyethyl]-4-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]azetidin-2-one?
The canonical SMILES for (3S,4R)-3-[(1R)-1-hydroxyethyl]-4-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]azetidin-2-one is COc1ccc(N2CCN(C(=O)C(C)[C@H]3NC(=O)[C@@H]3[C@@H](C)O)CC2)cc1.
What is the InChIKey of (3S,4R)-3-[(1R)-1-hydroxyethyl]-4-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]azetidin-2-one?
The InChIKey is KWAWLAIEISUBKW-BQZPIORYSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-12(17-16(13(2)23)18(24)20-17)19(25)22-10-8-21(9-11-22)14-4-6-15(26-3)7-5-14/h4-7,12-13,16-17,23H,8-11H2,1-3H3,(H,20,24)/t12?,13-,16-,17-/m1/s1.
What are the key properties of (3S,4R)-3-[(1R)-1-hydroxyethyl]-4-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]azetidin-2-one?
(3S,4R)-3-[(1R)-1-hydroxyethyl]-4-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]azetidin-2-one has a molecular weight of 361.44 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[(1R)-1-hydroxyethyl]-4-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]azetidin-2-one is sourced from PubChem (CID 122447696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).