1-[3-[(2S)-2-(1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one

C16H21N3O3 — CID 166413055

IUPAC1-[3-[(2S)-2-(1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(C(=O)N2CCC[C@H]2c2ccon2)C1
InChIInChI=1S/C16H21N3O3/c1-2-15(20)18-8-3-5-12(11-18)16(21)19-9-4-6-14(19)13-7-10-22-17-13/h2,7,10,12,14H,1,3-6,8-9,11H2/t12?,14-/m0/s1
InChIKeyGXRQMAGXBPLSAA-PYMCNQPYSA-N
MW303.36 g/mol
LogP1.76
Rot. Bonds3

About 1-[3-[(2S)-2-(1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one

1-[3-[(2S)-2-(1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 166413055) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-[3-[(2S)-2-(1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[(2S)-2-(1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID166413055
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name1-[3-[(2S)-2-(1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(C(=O)N2CCC[C@H]2c2ccon2)C1
InChIInChI=1S/C16H21N3O3/c1-2-15(20)18-8-3-5-12(11-18)16(21)19-9-4-6-14(19)13-7-10-22-17-13/h2,7,10,12,14H,1,3-6,8-9,11H2/t12?,14-/m0/s1
InChIKeyGXRQMAGXBPLSAA-PYMCNQPYSA-N
XLogP1.76
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S)-3-methyloxiran-2-yl]-[(2R)-2-(1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
CID 166418365
1-[3-[3-(1-methylpyrazol-4-yl)-1,4-thiazepane-4-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166411246
1-[3-[3-(3-bromophenyl)morpholine-4-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166412831
(2R)-2-(1,2-oxazol-3-yl)-N-pyridin-3-ylpyrrolidine-1-carboxamide
CID 166296927
1-[3-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 166411310
(2S)-N-(5-methylsulfanyl-2-pyridinyl)-2-(1,2-oxazol-3-yl)pyrrolidine-1-carboxamide
CID 146149715
1-[3-(6,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 166413069
1-[3-(1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 154856754
(3S)-N-(1-benzofuran-5-yl)-1-prop-2-enoylpiperidine-3-carboxamide
CID 172889920
1-[3-[4-(2,5-dimethylfuran-3-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166411385
[1-(furan-2-carbonyl)piperidin-3-yl]-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 43045608
tert-butyl N-[(3S,4R)-4-(2-methylpyrazol-3-yl)-1-(1-prop-2-enoylpiperidine-3-carbonyl)pyrrolidin-3-yl]carbamate
CID 166412840

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2S)-2-(1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[(2S)-2-(1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one (CID 166413055) is 1-[3-[(2S)-2-(1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[(2S)-2-(1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[(2S)-2-(1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(C(=O)N2CCC[C@H]2c2ccon2)C1.
What is the InChIKey of 1-[3-[(2S)-2-(1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is GXRQMAGXBPLSAA-PYMCNQPYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-2-15(20)18-8-3-5-12(11-18)16(21)19-9-4-6-14(19)13-7-10-22-17-13/h2,7,10,12,14H,1,3-6,8-9,11H2/t12?,14-/m0/s1.
What are the key properties of 1-[3-[(2S)-2-(1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
1-[3-[(2S)-2-(1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 303.36 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2S)-2-(1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166413055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).