tert-butyl 5-(3-chloro-5-cyanophenyl)-2,3-dihydro-1,4-oxazine-4-carboxylate

C16H17ClN2O3 — CID 171499313

IUPACtert-butyl 5-(3-chloro-5-cyanophenyl)-2,3-dihydro-1,4-oxazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC=C1c1cc(Cl)cc(C#N)c1
InChIInChI=1S/C16H17ClN2O3/c1-16(2,3)22-15(20)19-4-5-21-10-14(19)12-6-11(9-18)7-13(17)8-12/h6-8,10H,4-5H2,1-3H3
InChIKeyMQRBUSNYEKTZJI-UHFFFAOYSA-N
MW320.78 g/mol
LogP3.78
Rot. Bonds1

About tert-butyl 5-(3-chloro-5-cyanophenyl)-2,3-dihydro-1,4-oxazine-4-carboxylate

tert-butyl 5-(3-chloro-5-cyanophenyl)-2,3-dihydro-1,4-oxazine-4-carboxylate (PubChem CID 171499313) has the molecular formula C16H17ClN2O3 and a molecular weight of 320.78 g/mol. Its IUPAC name is tert-butyl 5-(3-chloro-5-cyanophenyl)-2,3-dihydro-1,4-oxazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(3-chloro-5-cyanophenyl)-2,3-dihydro-1,4-oxazine-4-carboxylate
PubChem CID171499313
Molecular FormulaC16H17ClN2O3
Molecular Weight320.78 g/mol
Exact Mass320.09
IUPAC Nametert-butyl 5-(3-chloro-5-cyanophenyl)-2,3-dihydro-1,4-oxazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC=C1c1cc(Cl)cc(C#N)c1
InChIInChI=1S/C16H17ClN2O3/c1-16(2,3)22-15(20)19-4-5-21-10-14(19)12-6-11(9-18)7-13(17)8-12/h6-8,10H,4-5H2,1-3H3
InChIKeyMQRBUSNYEKTZJI-UHFFFAOYSA-N
XLogP3.78
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 5-(3-chloro-5-cyanophenyl)-2,3-dihydro-1,4-oxazine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 5-(4-phenoxyphenyl)-2,3-dihydro-1,4-oxazine-4-carboxylate
CID 86680675
tert-butyl 5-(2-cyanoacetyl)-2,3-dihydro-1,4-oxazine-4-carboxylate
CID 163437979
tert-butyl 6-cyano-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 117046424
tert-butyl 5-[6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-pyridinyl]-2,3-dihydro-1,4-oxazine-4-carboxylate
CID 147846858
tert-butyl 7-(4-cyanophenyl)-2,3,4,5-tetrahydroazepine-1-carboxylate
CID 11185613
tert-butyl 4-[3-(2-chloropyrimidin-4-yl)-5-cyanophenyl]piperazine-1-carboxylate
CID 59588219
6-chloro-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid
CID 22557211
tert-butyl 2,4-dichloro-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate
CID 142478107
tert-butyl 5-[2-methanimidoyl-3-(methylamino)phenyl]-2,3-dihydro-1,4-oxazine-4-carboxylate
CID 123415692
tert-butyl 4-[5-cyano-2-(3,5-dichloroanilino)phenyl]sulfonylpiperazine-1-carboxylate;ethane
CID 142219070
tert-butyl 4-[4-cyano-2-(3,5-dichloro-N-methylanilino)phenyl]sulfonylpiperazine-1-carboxylate
CID 90995513
tert-butyl 4-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate
CID 103750129

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(3-chloro-5-cyanophenyl)-2,3-dihydro-1,4-oxazine-4-carboxylate?
The IUPAC name of tert-butyl 5-(3-chloro-5-cyanophenyl)-2,3-dihydro-1,4-oxazine-4-carboxylate (CID 171499313) is tert-butyl 5-(3-chloro-5-cyanophenyl)-2,3-dihydro-1,4-oxazine-4-carboxylate.
What is the SMILES notation for tert-butyl 5-(3-chloro-5-cyanophenyl)-2,3-dihydro-1,4-oxazine-4-carboxylate?
The canonical SMILES for tert-butyl 5-(3-chloro-5-cyanophenyl)-2,3-dihydro-1,4-oxazine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC=C1c1cc(Cl)cc(C#N)c1.
What is the InChIKey of tert-butyl 5-(3-chloro-5-cyanophenyl)-2,3-dihydro-1,4-oxazine-4-carboxylate?
The InChIKey is MQRBUSNYEKTZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O3/c1-16(2,3)22-15(20)19-4-5-21-10-14(19)12-6-11(9-18)7-13(17)8-12/h6-8,10H,4-5H2,1-3H3.
What are the key properties of tert-butyl 5-(3-chloro-5-cyanophenyl)-2,3-dihydro-1,4-oxazine-4-carboxylate?
tert-butyl 5-(3-chloro-5-cyanophenyl)-2,3-dihydro-1,4-oxazine-4-carboxylate has a molecular weight of 320.78 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(3-chloro-5-cyanophenyl)-2,3-dihydro-1,4-oxazine-4-carboxylate is sourced from PubChem (CID 171499313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).