tert-butyl (4aS,7R,7aR)-7-[3-cyano-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxylate

C23H27N3O4S — CID 134338382

IUPACtert-butyl (4aS,7R,7aR)-7-[3-cyano-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxylate
SMILESCc1cnc(-c2cc(C#N)cc(O[C@@H]3CC[C@H]4[C@H]3OCCN4C(=O)OC(C)(C)C)c2)s1
InChIInChI=1S/C23H27N3O4S/c1-14-13-25-21(31-14)16-9-15(12-24)10-17(11-16)29-19-6-5-18-20(19)28-8-7-26(18)22(27)30-23(2,3)4/h9-11,13,18-20H,5-8H2,1-4H3/t18-,19+,20+/m0/s1
InChIKeyAQNRDIRBFDSPBA-XUVXKRRUSA-N
MW441.55 g/mol
LogP4.54
Rot. Bonds3

About tert-butyl (4aS,7R,7aR)-7-[3-cyano-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxylate

tert-butyl (4aS,7R,7aR)-7-[3-cyano-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxylate (PubChem CID 134338382) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is tert-butyl (4aS,7R,7aR)-7-[3-cyano-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aS,7R,7aR)-7-[3-cyano-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxylate
PubChem CID134338382
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Nametert-butyl (4aS,7R,7aR)-7-[3-cyano-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxylate
SMILESCc1cnc(-c2cc(C#N)cc(O[C@@H]3CC[C@H]4[C@H]3OCCN4C(=O)OC(C)(C)C)c2)s1
InChIInChI=1S/C23H27N3O4S/c1-14-13-25-21(31-14)16-9-15(12-24)10-17(11-16)29-19-6-5-18-20(19)28-8-7-26(18)22(27)30-23(2,3)4/h9-11,13,18-20H,5-8H2,1-4H3/t18-,19+,20+/m0/s1
InChIKeyAQNRDIRBFDSPBA-XUVXKRRUSA-N
XLogP4.54
TPSA84.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (4aS,7R,7aR)-7-[3-cyano-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[[3-cyano-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]methyl]-3-fluoroazetidine-1-carboxylate
CID 134328049
tert-butyl (4aS,7S,7aS)-7-hydroxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxylate
CID 71305956
3-(1-acetylpiperidin-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid
CID 121397723
tert-butyl 2-[[3-(5-methyl-1,3-thiazol-2-yl)-5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylcarbamoyl]phenoxy]methyl]morpholine-4-carboxylate
CID 175064761
tert-butyl (2S)-2-[[3-(5-methyl-1,3-thiazol-2-yl)-5-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylcarbamoyl]phenoxy]methyl]morpholine-4-carboxylate
CID 138683658
3-[(4-methylmorpholin-3-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid
CID 147768536
[(4aR,7R,7aS)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyrazin-2-ylmethanone
CID 124794943
3-[[(3S)-4-methyl-5-oxomorpholin-3-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid
CID 121397417
tert-butyl 4-[4-(3-cyano-5-methylphenyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 172989944
tert-butyl 2-phenoxy-1,3-oxazolidine-3-carboxylate
CID 90383959
3-(5-methyl-1,3-thiazol-2-yl)-5-[[(3S)-5-oxomorpholin-3-yl]methoxy]benzoic acid
CID 121397148
3-(5-methyl-1,3-thiazol-2-yl)-5-[[(3R)-5-oxomorpholin-3-yl]methoxy]benzoic acid
CID 121397688

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aS,7R,7aR)-7-[3-cyano-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxylate?
The IUPAC name of tert-butyl (4aS,7R,7aR)-7-[3-cyano-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxylate (CID 134338382) is tert-butyl (4aS,7R,7aR)-7-[3-cyano-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxylate.
What is the SMILES notation for tert-butyl (4aS,7R,7aR)-7-[3-cyano-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxylate?
The canonical SMILES for tert-butyl (4aS,7R,7aR)-7-[3-cyano-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxylate is Cc1cnc(-c2cc(C#N)cc(O[C@@H]3CC[C@H]4[C@H]3OCCN4C(=O)OC(C)(C)C)c2)s1.
What is the InChIKey of tert-butyl (4aS,7R,7aR)-7-[3-cyano-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxylate?
The InChIKey is AQNRDIRBFDSPBA-XUVXKRRUSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-14-13-25-21(31-14)16-9-15(12-24)10-17(11-16)29-19-6-5-18-20(19)28-8-7-26(18)22(27)30-23(2,3)4/h9-11,13,18-20H,5-8H2,1-4H3/t18-,19+,20+/m0/s1.
What are the key properties of tert-butyl (4aS,7R,7aR)-7-[3-cyano-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxylate?
tert-butyl (4aS,7R,7aR)-7-[3-cyano-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxylate has a molecular weight of 441.55 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aS,7R,7aR)-7-[3-cyano-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxylate is sourced from PubChem (CID 134338382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).