(3S,3aR,6aR)-2-benzyl-3-tert-butyl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one

C16H21NO3 — CID 134924519

IUPAC(3S,3aR,6aR)-2-benzyl-3-tert-butyl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
SMILESCC(C)(C)[C@H]1[C@H]2OC(=O)C[C@H]2ON1Cc1ccccc1
InChIInChI=1S/C16H21NO3/c1-16(2,3)15-14-12(9-13(18)19-14)20-17(15)10-11-7-5-4-6-8-11/h4-8,12,14-15H,9-10H2,1-3H3/t12-,14+,15-/m1/s1
InChIKeyLKNQEZMFHBNNMN-VHDGCEQUSA-N
MW275.35 g/mol
LogP2.53
Rot. Bonds2

About (3S,3aR,6aR)-2-benzyl-3-tert-butyl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one

(3S,3aR,6aR)-2-benzyl-3-tert-butyl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one (PubChem CID 134924519) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (3S,3aR,6aR)-2-benzyl-3-tert-butyl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one.

Molecular Properties

Compound Name(3S,3aR,6aR)-2-benzyl-3-tert-butyl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
PubChem CID134924519
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(3S,3aR,6aR)-2-benzyl-3-tert-butyl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
SMILESCC(C)(C)[C@H]1[C@H]2OC(=O)C[C@H]2ON1Cc1ccccc1
InChIInChI=1S/C16H21NO3/c1-16(2,3)15-14-12(9-13(18)19-14)20-17(15)10-11-7-5-4-6-8-11/h4-8,12,14-15H,9-10H2,1-3H3/t12-,14+,15-/m1/s1
InChIKeyLKNQEZMFHBNNMN-VHDGCEQUSA-N
XLogP2.53
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,3aR,6aR)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 102426906
(3R,3aR,6aR)-2-benzyl-3-propan-2-yl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 134923897
(3S,3aR,6aR)-2-benzyl-3-phenyl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 134924958
(3R,3aR,6aR)-2-benzyl-3-phenyl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 134925203
(3R,3aR,6aR)-2-methyl-3-phenyl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 134985745
tert-butyl 2-[(3R,3aS,4S,6aR)-1-benzyl-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-3-yl]acetate
CID 10569663
(3S,3aS,6aS)-2-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 101696555
(3S,3aR,6aR)-2-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 101696556
(3R,3aR,6aR)-2-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 101696557
(3S,3aR,6aR)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 102426907
(3S,3aR,6aR)-2-benzyl-3-propan-2-yl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 134923896
(3R,3aR,6aR)-2-benzyl-3-tert-butyl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 134924520

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aR)-2-benzyl-3-tert-butyl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one?
The IUPAC name of (3S,3aR,6aR)-2-benzyl-3-tert-butyl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one (CID 134924519) is (3S,3aR,6aR)-2-benzyl-3-tert-butyl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one.
What is the SMILES notation for (3S,3aR,6aR)-2-benzyl-3-tert-butyl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one?
The canonical SMILES for (3S,3aR,6aR)-2-benzyl-3-tert-butyl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one is CC(C)(C)[C@H]1[C@H]2OC(=O)C[C@H]2ON1Cc1ccccc1.
What is the InChIKey of (3S,3aR,6aR)-2-benzyl-3-tert-butyl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one?
The InChIKey is LKNQEZMFHBNNMN-VHDGCEQUSA-N. The full InChI is InChI=1S/C16H21NO3/c1-16(2,3)15-14-12(9-13(18)19-14)20-17(15)10-11-7-5-4-6-8-11/h4-8,12,14-15H,9-10H2,1-3H3/t12-,14+,15-/m1/s1.
What are the key properties of (3S,3aR,6aR)-2-benzyl-3-tert-butyl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one?
(3S,3aR,6aR)-2-benzyl-3-tert-butyl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one has a molecular weight of 275.35 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6aR)-2-benzyl-3-tert-butyl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one is sourced from PubChem (CID 134924519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).