(3R,4S)-4-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]-3-methoxy-1-propan-2-ylazetidin-2-one

C18H28N4O3 — CID 91911576

IUPAC(3R,4S)-4-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]-3-methoxy-1-propan-2-ylazetidin-2-one
SMILESCCn1nccc1C(=O)N1CCC([C@H]2[C@@H](OC)C(=O)N2C(C)C)CC1
InChIInChI=1S/C18H28N4O3/c1-5-21-14(6-9-19-21)17(23)20-10-7-13(8-11-20)15-16(25-4)18(24)22(15)12(2)3/h6,9,12-13,15-16H,5,7-8,10-11H2,1-4H3/t15-,16+/m0/s1
InChIKeySTLLRYSTYPSBGB-JKSUJKDBSA-N
MW348.45 g/mol
LogP1.39
Rot. Bonds5

About (3R,4S)-4-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]-3-methoxy-1-propan-2-ylazetidin-2-one

(3R,4S)-4-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]-3-methoxy-1-propan-2-ylazetidin-2-one (PubChem CID 91911576) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is (3R,4S)-4-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]-3-methoxy-1-propan-2-ylazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-4-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]-3-methoxy-1-propan-2-ylazetidin-2-one
PubChem CID91911576
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name(3R,4S)-4-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]-3-methoxy-1-propan-2-ylazetidin-2-one
SMILESCCn1nccc1C(=O)N1CCC([C@H]2[C@@H](OC)C(=O)N2C(C)C)CC1
InChIInChI=1S/C18H28N4O3/c1-5-21-14(6-9-19-21)17(23)20-10-7-13(8-11-20)15-16(25-4)18(24)22(15)12(2)3/h6,9,12-13,15-16H,5,7-8,10-11H2,1-4H3/t15-,16+/m0/s1
InChIKeySTLLRYSTYPSBGB-JKSUJKDBSA-N
XLogP1.39
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]-3-methoxy-1-propan-2-ylazetidin-2-one?
The IUPAC name of (3R,4S)-4-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]-3-methoxy-1-propan-2-ylazetidin-2-one (CID 91911576) is (3R,4S)-4-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]-3-methoxy-1-propan-2-ylazetidin-2-one.
What is the SMILES notation for (3R,4S)-4-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]-3-methoxy-1-propan-2-ylazetidin-2-one?
The canonical SMILES for (3R,4S)-4-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]-3-methoxy-1-propan-2-ylazetidin-2-one is CCn1nccc1C(=O)N1CCC([C@H]2[C@@H](OC)C(=O)N2C(C)C)CC1.
What is the InChIKey of (3R,4S)-4-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]-3-methoxy-1-propan-2-ylazetidin-2-one?
The InChIKey is STLLRYSTYPSBGB-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-5-21-14(6-9-19-21)17(23)20-10-7-13(8-11-20)15-16(25-4)18(24)22(15)12(2)3/h6,9,12-13,15-16H,5,7-8,10-11H2,1-4H3/t15-,16+/m0/s1.
What are the key properties of (3R,4S)-4-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]-3-methoxy-1-propan-2-ylazetidin-2-one?
(3R,4S)-4-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]-3-methoxy-1-propan-2-ylazetidin-2-one has a molecular weight of 348.45 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]-3-methoxy-1-propan-2-ylazetidin-2-one is sourced from PubChem (CID 91911576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).