butyl (3R,3aS,7aS)-2-benzyl-3a,4,5,6,7,7a-hexahydro-3H-1,2-benzoxazole-3-carboxylate

C19H27NO3 — CID 10734277

IUPACbutyl (3R,3aS,7aS)-2-benzyl-3a,4,5,6,7,7a-hexahydro-3H-1,2-benzoxazole-3-carboxylate
SMILESCCCCOC(=O)[C@H]1[C@@H]2CCCC[C@@H]2ON1Cc1ccccc1
InChIInChI=1S/C19H27NO3/c1-2-3-13-22-19(21)18-16-11-7-8-12-17(16)23-20(18)14-15-9-5-4-6-10-15/h4-6,9-10,16-18H,2-3,7-8,11-14H2,1H3/t16-,17+,18-/m1/s1
InChIKeyBEJDACHNKLHXKZ-FGTMMUONSA-N
MW317.43 g/mol
LogP3.70
Rot. Bonds6

About butyl (3R,3aS,7aS)-2-benzyl-3a,4,5,6,7,7a-hexahydro-3H-1,2-benzoxazole-3-carboxylate

butyl (3R,3aS,7aS)-2-benzyl-3a,4,5,6,7,7a-hexahydro-3H-1,2-benzoxazole-3-carboxylate (PubChem CID 10734277) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is butyl (3R,3aS,7aS)-2-benzyl-3a,4,5,6,7,7a-hexahydro-3H-1,2-benzoxazole-3-carboxylate.

Molecular Properties

Compound Namebutyl (3R,3aS,7aS)-2-benzyl-3a,4,5,6,7,7a-hexahydro-3H-1,2-benzoxazole-3-carboxylate
PubChem CID10734277
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Namebutyl (3R,3aS,7aS)-2-benzyl-3a,4,5,6,7,7a-hexahydro-3H-1,2-benzoxazole-3-carboxylate
SMILESCCCCOC(=O)[C@H]1[C@@H]2CCCC[C@@H]2ON1Cc1ccccc1
InChIInChI=1S/C19H27NO3/c1-2-3-13-22-19(21)18-16-11-7-8-12-17(16)23-20(18)14-15-9-5-4-6-10-15/h4-6,9-10,16-18H,2-3,7-8,11-14H2,1H3/t16-,17+,18-/m1/s1
InChIKeyBEJDACHNKLHXKZ-FGTMMUONSA-N
XLogP3.70
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl (3R,3aS,7aS)-2-benzyl-3a,4,5,6,7,7a-hexahydro-3H-1,2-benzoxazole-3-carboxylate?
The IUPAC name of butyl (3R,3aS,7aS)-2-benzyl-3a,4,5,6,7,7a-hexahydro-3H-1,2-benzoxazole-3-carboxylate (CID 10734277) is butyl (3R,3aS,7aS)-2-benzyl-3a,4,5,6,7,7a-hexahydro-3H-1,2-benzoxazole-3-carboxylate.
What is the SMILES notation for butyl (3R,3aS,7aS)-2-benzyl-3a,4,5,6,7,7a-hexahydro-3H-1,2-benzoxazole-3-carboxylate?
The canonical SMILES for butyl (3R,3aS,7aS)-2-benzyl-3a,4,5,6,7,7a-hexahydro-3H-1,2-benzoxazole-3-carboxylate is CCCCOC(=O)[C@H]1[C@@H]2CCCC[C@@H]2ON1Cc1ccccc1.
What is the InChIKey of butyl (3R,3aS,7aS)-2-benzyl-3a,4,5,6,7,7a-hexahydro-3H-1,2-benzoxazole-3-carboxylate?
The InChIKey is BEJDACHNKLHXKZ-FGTMMUONSA-N. The full InChI is InChI=1S/C19H27NO3/c1-2-3-13-22-19(21)18-16-11-7-8-12-17(16)23-20(18)14-15-9-5-4-6-10-15/h4-6,9-10,16-18H,2-3,7-8,11-14H2,1H3/t16-,17+,18-/m1/s1.
What are the key properties of butyl (3R,3aS,7aS)-2-benzyl-3a,4,5,6,7,7a-hexahydro-3H-1,2-benzoxazole-3-carboxylate?
butyl (3R,3aS,7aS)-2-benzyl-3a,4,5,6,7,7a-hexahydro-3H-1,2-benzoxazole-3-carboxylate has a molecular weight of 317.43 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (3R,3aS,7aS)-2-benzyl-3a,4,5,6,7,7a-hexahydro-3H-1,2-benzoxazole-3-carboxylate is sourced from PubChem (CID 10734277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).