tert-butyl 5-(2-chloro-6-methyl-4-pyridinyl)-3-(phenylmethoxymethyl)-2,3-dihydro-1,4-oxazine-4-carboxylate

C23H27ClN2O4 — CID 171499455

IUPACtert-butyl 5-(2-chloro-6-methyl-4-pyridinyl)-3-(phenylmethoxymethyl)-2,3-dihydro-1,4-oxazine-4-carboxylate
SMILESCc1cc(C2=COCC(COCc3ccccc3)N2C(=O)OC(C)(C)C)cc(Cl)n1
InChIInChI=1S/C23H27ClN2O4/c1-16-10-18(11-21(24)25-16)20-15-29-14-19(26(20)22(27)30-23(2,3)4)13-28-12-17-8-6-5-7-9-17/h5-11,15,19H,12-14H2,1-4H3
InChIKeyGHRRVSSSNDQIRT-UHFFFAOYSA-N
MW430.93 g/mol
LogP5.19
Rot. Bonds5

About tert-butyl 5-(2-chloro-6-methyl-4-pyridinyl)-3-(phenylmethoxymethyl)-2,3-dihydro-1,4-oxazine-4-carboxylate

tert-butyl 5-(2-chloro-6-methyl-4-pyridinyl)-3-(phenylmethoxymethyl)-2,3-dihydro-1,4-oxazine-4-carboxylate (PubChem CID 171499455) has the molecular formula C23H27ClN2O4 and a molecular weight of 430.93 g/mol. Its IUPAC name is tert-butyl 5-(2-chloro-6-methyl-4-pyridinyl)-3-(phenylmethoxymethyl)-2,3-dihydro-1,4-oxazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(2-chloro-6-methyl-4-pyridinyl)-3-(phenylmethoxymethyl)-2,3-dihydro-1,4-oxazine-4-carboxylate
PubChem CID171499455
Molecular FormulaC23H27ClN2O4
Molecular Weight430.93 g/mol
Exact Mass430.17
IUPAC Nametert-butyl 5-(2-chloro-6-methyl-4-pyridinyl)-3-(phenylmethoxymethyl)-2,3-dihydro-1,4-oxazine-4-carboxylate
SMILESCc1cc(C2=COCC(COCc3ccccc3)N2C(=O)OC(C)(C)C)cc(Cl)n1
InChIInChI=1S/C23H27ClN2O4/c1-16-10-18(11-21(24)25-16)20-15-29-14-19(26(20)22(27)30-23(2,3)4)13-28-12-17-8-6-5-7-9-17/h5-11,15,19H,12-14H2,1-4H3
InChIKeyGHRRVSSSNDQIRT-UHFFFAOYSA-N
XLogP5.19
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.93
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 5-(2-chloro-6-methyl-4-pyridinyl)-3-(phenylmethoxymethyl)-2,3-dihydro-1,4-oxazine-4-carboxylate with MolForge

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Related Compounds

tert-butyl (5S)-3-oxo-5-(phenylmethoxymethyl)morpholine-4-carboxylate
CID 67373012
tert-butyl (3S)-3-(phenylmethoxymethyl)morpholine-4-carboxylate
CID 20648537
tert-butyl 2-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 22001466
tert-butyl (2R)-2-(phenylmethoxymethyl)-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylate
CID 118576806
tert-butyl (2S,4R)-4-methyl-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 130998757
tert-butyl (2S,6S)-2-(hydroxymethyl)-6-(phenylmethoxymethyl)morpholine-4-carboxylate
CID 124656833
tert-butyl 2-chloro-5-oxo-7-(2-phenylethyl)-7,8-dihydro-1,6-naphthyridine-6-carboxylate
CID 164562959
tert-butyl (2S,3R)-3-hydroxy-3-methyl-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 58149386
tert-butyl (4R)-2-oxo-4-(phenylmethoxycarbonylamino)-1,3-oxazolidine-3-carboxylate
CID 10759288
tert-butyl (3S,4R,5R)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 46209836
3-oxo-5-(phenylmethoxymethyl)morpholine-4-carboxylic acid
CID 69005272
tert-butyl 4-(benzenesulfonyl)-2-ethenyl-5-(phenylmethoxymethyl)piperazine-1-carboxylate
CID 118366748

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(2-chloro-6-methyl-4-pyridinyl)-3-(phenylmethoxymethyl)-2,3-dihydro-1,4-oxazine-4-carboxylate?
The IUPAC name of tert-butyl 5-(2-chloro-6-methyl-4-pyridinyl)-3-(phenylmethoxymethyl)-2,3-dihydro-1,4-oxazine-4-carboxylate (CID 171499455) is tert-butyl 5-(2-chloro-6-methyl-4-pyridinyl)-3-(phenylmethoxymethyl)-2,3-dihydro-1,4-oxazine-4-carboxylate.
What is the SMILES notation for tert-butyl 5-(2-chloro-6-methyl-4-pyridinyl)-3-(phenylmethoxymethyl)-2,3-dihydro-1,4-oxazine-4-carboxylate?
The canonical SMILES for tert-butyl 5-(2-chloro-6-methyl-4-pyridinyl)-3-(phenylmethoxymethyl)-2,3-dihydro-1,4-oxazine-4-carboxylate is Cc1cc(C2=COCC(COCc3ccccc3)N2C(=O)OC(C)(C)C)cc(Cl)n1.
What is the InChIKey of tert-butyl 5-(2-chloro-6-methyl-4-pyridinyl)-3-(phenylmethoxymethyl)-2,3-dihydro-1,4-oxazine-4-carboxylate?
The InChIKey is GHRRVSSSNDQIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O4/c1-16-10-18(11-21(24)25-16)20-15-29-14-19(26(20)22(27)30-23(2,3)4)13-28-12-17-8-6-5-7-9-17/h5-11,15,19H,12-14H2,1-4H3.
What are the key properties of tert-butyl 5-(2-chloro-6-methyl-4-pyridinyl)-3-(phenylmethoxymethyl)-2,3-dihydro-1,4-oxazine-4-carboxylate?
tert-butyl 5-(2-chloro-6-methyl-4-pyridinyl)-3-(phenylmethoxymethyl)-2,3-dihydro-1,4-oxazine-4-carboxylate has a molecular weight of 430.93 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(2-chloro-6-methyl-4-pyridinyl)-3-(phenylmethoxymethyl)-2,3-dihydro-1,4-oxazine-4-carboxylate is sourced from PubChem (CID 171499455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).