tert-butyl 4-[4-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C21H28N2O3 — CID 23542523

IUPACtert-butyl 4-[4-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCC1CC(c2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)cc2)=NO1
InChIInChI=1S/C21H28N2O3/c1-5-18-14-19(22-26-18)17-8-6-15(7-9-17)16-10-12-23(13-11-16)20(24)25-21(2,3)4/h6-10,18H,5,11-14H2,1-4H3
InChIKeyMVJAVMQKJAOSLK-UHFFFAOYSA-N
MW356.47 g/mol
LogP4.61
Rot. Bonds3

About tert-butyl 4-[4-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 23542523) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is tert-butyl 4-[4-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID23542523
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Nametert-butyl 4-[4-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCC1CC(c2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)cc2)=NO1
InChIInChI=1S/C21H28N2O3/c1-5-18-14-19(22-26-18)17-8-6-15(7-9-17)16-10-12-23(13-11-16)20(24)25-21(2,3)4/h6-10,18H,5,11-14H2,1-4H3
InChIKeyMVJAVMQKJAOSLK-UHFFFAOYSA-N
XLogP4.61
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[4-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

methyl 4-[4-[5-(acetamidomethyl)-4,5-dihydroisoxazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 476915
N-[[4,5-Dihydro-3-[4-[1,2,3,6-tetrahydro-1-(acetyl)-4-pyridinyl]phenyl]-5-isoxazolyl]methyl]acetamide
CID 11110612
Methyl 3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate
CID 134803806
N,3-dimethyl-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]butanamide
CID 24715237
1-(3-Phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)ethanone
CID 134787893
tert-butyl N-[2-[[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethyl]-N-methylcarbamate
CID 140250737
tert-butyl (2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboxylate
CID 155618889
tert-butyl 3-[(E)-C-(2,4-difluorophenyl)-N-hydroxycarbonimidoyl]-4-hydroxypiperidine-1-carboxylate
CID 176155076
tert-butyl 3-[(E)-C-(2-fluorophenyl)-N-hydroxycarbonimidoyl]-4-hydroxypiperidine-1-carboxylate
CID 176155101
4-[4-((S)-5-Carboxyaminomethyl-4,5-dihydro-isoxazol-3-yl)-phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid methyl ester
CID 476889
4-[4-((R)-5-Carboxyaminomethyl-4,5-dihydro-isoxazol-3-yl)-phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid methyl ester
CID 476890
N-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-prop-2-enylpropanamide
CID 8103999

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 23542523) is tert-butyl 4-[4-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CCC1CC(c2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)cc2)=NO1.
What is the InChIKey of tert-butyl 4-[4-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is MVJAVMQKJAOSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-5-18-14-19(22-26-18)17-8-6-15(7-9-17)16-10-12-23(13-11-16)20(24)25-21(2,3)4/h6-10,18H,5,11-14H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[4-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 356.47 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 23542523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).