tert-butyl (3R)-3-[(E)-3-(dimethylamino)-2-(3-methyl-1,2-oxazol-5-yl)prop-2-enoyl]piperidine-1-carboxylate

C19H29N3O4 — CID 86334354

IUPACtert-butyl (3R)-3-[(E)-3-(dimethylamino)-2-(3-methyl-1,2-oxazol-5-yl)prop-2-enoyl]piperidine-1-carboxylate
SMILESCc1cc(/C(=C\N(C)C)C(=O)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)on1
InChIInChI=1S/C19H29N3O4/c1-13-10-16(26-20-13)15(12-21(5)6)17(23)14-8-7-9-22(11-14)18(24)25-19(2,3)4/h10,12,14H,7-9,11H2,1-6H3/b15-12+/t14-/m1/s1
InChIKeyIXMLVLDVMKFJBA-FQZGENGWSA-N
MW363.46 g/mol
LogP3.10
Rot. Bonds4

About tert-butyl (3R)-3-[(E)-3-(dimethylamino)-2-(3-methyl-1,2-oxazol-5-yl)prop-2-enoyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[(E)-3-(dimethylamino)-2-(3-methyl-1,2-oxazol-5-yl)prop-2-enoyl]piperidine-1-carboxylate (PubChem CID 86334354) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(E)-3-(dimethylamino)-2-(3-methyl-1,2-oxazol-5-yl)prop-2-enoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(E)-3-(dimethylamino)-2-(3-methyl-1,2-oxazol-5-yl)prop-2-enoyl]piperidine-1-carboxylate
PubChem CID86334354
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Nametert-butyl (3R)-3-[(E)-3-(dimethylamino)-2-(3-methyl-1,2-oxazol-5-yl)prop-2-enoyl]piperidine-1-carboxylate
SMILESCc1cc(/C(=C\N(C)C)C(=O)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)on1
InChIInChI=1S/C19H29N3O4/c1-13-10-16(26-20-13)15(12-21(5)6)17(23)14-8-7-9-22(11-14)18(24)25-19(2,3)4/h10,12,14H,7-9,11H2,1-6H3/b15-12+/t14-/m1/s1
InChIKeyIXMLVLDVMKFJBA-FQZGENGWSA-N
XLogP3.10
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-3-oxaldehydoylpiperidine-1-carboxylate
CID 171085627
tert-butyl (3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidine-1-carboxylate
CID 146286115
tert-butyl (3S)-3-[(4,6-dimethylpyrimidin-2-yl)-methylamino]piperidine-1-carboxylate
CID 71646723
tert-butyl 3-[[(4,6-dimethylpyrimidin-2-yl)-methylamino]methyl]piperidine-1-carboxylate
CID 71647595
tert-butyl 3-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;ethane
CID 142129006
tert-butyl 3-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]piperidine-1-carboxylate
CID 155388543
tert-butyl 3-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-1-carboxylate
CID 178156523
tert-butyl 3-(4-methylbenzoyl)piperidine-1-carboxylate
CID 122200685
tert-butyl 3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 75481436
tert-butyl 3,4-diaminoazepane-1-carboxylate
CID 175539972
tert-butyl 3-[(6-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
CID 18107272
tert-butyl 3-[(5-methyl-1H-pyrazol-3-yl)carbamoyl]piperidine-1-carboxylate
CID 84554290

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(E)-3-(dimethylamino)-2-(3-methyl-1,2-oxazol-5-yl)prop-2-enoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(E)-3-(dimethylamino)-2-(3-methyl-1,2-oxazol-5-yl)prop-2-enoyl]piperidine-1-carboxylate (CID 86334354) is tert-butyl (3R)-3-[(E)-3-(dimethylamino)-2-(3-methyl-1,2-oxazol-5-yl)prop-2-enoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(E)-3-(dimethylamino)-2-(3-methyl-1,2-oxazol-5-yl)prop-2-enoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(E)-3-(dimethylamino)-2-(3-methyl-1,2-oxazol-5-yl)prop-2-enoyl]piperidine-1-carboxylate is Cc1cc(/C(=C\N(C)C)C(=O)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)on1.
What is the InChIKey of tert-butyl (3R)-3-[(E)-3-(dimethylamino)-2-(3-methyl-1,2-oxazol-5-yl)prop-2-enoyl]piperidine-1-carboxylate?
The InChIKey is IXMLVLDVMKFJBA-FQZGENGWSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-13-10-16(26-20-13)15(12-21(5)6)17(23)14-8-7-9-22(11-14)18(24)25-19(2,3)4/h10,12,14H,7-9,11H2,1-6H3/b15-12+/t14-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(E)-3-(dimethylamino)-2-(3-methyl-1,2-oxazol-5-yl)prop-2-enoyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[(E)-3-(dimethylamino)-2-(3-methyl-1,2-oxazol-5-yl)prop-2-enoyl]piperidine-1-carboxylate has a molecular weight of 363.46 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(E)-3-(dimethylamino)-2-(3-methyl-1,2-oxazol-5-yl)prop-2-enoyl]piperidine-1-carboxylate is sourced from PubChem (CID 86334354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).