tert-butyl (3aS,7aS)-5-acetyloxy-2-[(1R)-1-phenylethyl]-3,4,5,6,7,7a-hexahydro-1,2-benzoxazole-3a-carboxylate

C22H31NO5 — CID 67490848

IUPACtert-butyl (3aS,7aS)-5-acetyloxy-2-[(1R)-1-phenylethyl]-3,4,5,6,7,7a-hexahydro-1,2-benzoxazole-3a-carboxylate
SMILESCC(=O)OC1CC[C@@H]2ON([C@H](C)c3ccccc3)C[C@@]2(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H31NO5/c1-15(17-9-7-6-8-10-17)23-14-22(20(25)27-21(3,4)5)13-18(26-16(2)24)11-12-19(22)28-23/h6-10,15,18-19H,11-14H2,1-5H3/t15-,18?,19+,22+/m1/s1
InChIKeyYVFLSTCVBPLMBM-UWRJQVSRSA-N
MW389.49 g/mol
LogP3.81
Rot. Bonds4

About tert-butyl (3aS,7aS)-5-acetyloxy-2-[(1R)-1-phenylethyl]-3,4,5,6,7,7a-hexahydro-1,2-benzoxazole-3a-carboxylate

tert-butyl (3aS,7aS)-5-acetyloxy-2-[(1R)-1-phenylethyl]-3,4,5,6,7,7a-hexahydro-1,2-benzoxazole-3a-carboxylate (PubChem CID 67490848) has the molecular formula C22H31NO5 and a molecular weight of 389.49 g/mol. Its IUPAC name is tert-butyl (3aS,7aS)-5-acetyloxy-2-[(1R)-1-phenylethyl]-3,4,5,6,7,7a-hexahydro-1,2-benzoxazole-3a-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,7aS)-5-acetyloxy-2-[(1R)-1-phenylethyl]-3,4,5,6,7,7a-hexahydro-1,2-benzoxazole-3a-carboxylate
PubChem CID67490848
Molecular FormulaC22H31NO5
Molecular Weight389.49 g/mol
Exact Mass389.22
IUPAC Nametert-butyl (3aS,7aS)-5-acetyloxy-2-[(1R)-1-phenylethyl]-3,4,5,6,7,7a-hexahydro-1,2-benzoxazole-3a-carboxylate
SMILESCC(=O)OC1CC[C@@H]2ON([C@H](C)c3ccccc3)C[C@@]2(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H31NO5/c1-15(17-9-7-6-8-10-17)23-14-22(20(25)27-21(3,4)5)13-18(26-16(2)24)11-12-19(22)28-23/h6-10,15,18-19H,11-14H2,1-5H3/t15-,18?,19+,22+/m1/s1
InChIKeyYVFLSTCVBPLMBM-UWRJQVSRSA-N
XLogP3.81
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,7aS)-5-acetyloxy-2-[(1R)-1-phenylethyl]-3,4,5,6,7,7a-hexahydro-1,2-benzoxazole-3a-carboxylate?
The IUPAC name of tert-butyl (3aS,7aS)-5-acetyloxy-2-[(1R)-1-phenylethyl]-3,4,5,6,7,7a-hexahydro-1,2-benzoxazole-3a-carboxylate (CID 67490848) is tert-butyl (3aS,7aS)-5-acetyloxy-2-[(1R)-1-phenylethyl]-3,4,5,6,7,7a-hexahydro-1,2-benzoxazole-3a-carboxylate.
What is the SMILES notation for tert-butyl (3aS,7aS)-5-acetyloxy-2-[(1R)-1-phenylethyl]-3,4,5,6,7,7a-hexahydro-1,2-benzoxazole-3a-carboxylate?
The canonical SMILES for tert-butyl (3aS,7aS)-5-acetyloxy-2-[(1R)-1-phenylethyl]-3,4,5,6,7,7a-hexahydro-1,2-benzoxazole-3a-carboxylate is CC(=O)OC1CC[C@@H]2ON([C@H](C)c3ccccc3)C[C@@]2(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3aS,7aS)-5-acetyloxy-2-[(1R)-1-phenylethyl]-3,4,5,6,7,7a-hexahydro-1,2-benzoxazole-3a-carboxylate?
The InChIKey is YVFLSTCVBPLMBM-UWRJQVSRSA-N. The full InChI is InChI=1S/C22H31NO5/c1-15(17-9-7-6-8-10-17)23-14-22(20(25)27-21(3,4)5)13-18(26-16(2)24)11-12-19(22)28-23/h6-10,15,18-19H,11-14H2,1-5H3/t15-,18?,19+,22+/m1/s1.
What are the key properties of tert-butyl (3aS,7aS)-5-acetyloxy-2-[(1R)-1-phenylethyl]-3,4,5,6,7,7a-hexahydro-1,2-benzoxazole-3a-carboxylate?
tert-butyl (3aS,7aS)-5-acetyloxy-2-[(1R)-1-phenylethyl]-3,4,5,6,7,7a-hexahydro-1,2-benzoxazole-3a-carboxylate has a molecular weight of 389.49 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,7aS)-5-acetyloxy-2-[(1R)-1-phenylethyl]-3,4,5,6,7,7a-hexahydro-1,2-benzoxazole-3a-carboxylate is sourced from PubChem (CID 67490848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).