tert-butyl N-[(3aR,4S,7aS)-3-acetyl-2-oxo-3a,4,5,7a-tetrahydro-1,3-benzoxazol-4-yl]carbamate

C14H20N2O5 — CID 25222820

IUPACtert-butyl N-[(3aR,4S,7aS)-3-acetyl-2-oxo-3a,4,5,7a-tetrahydro-1,3-benzoxazol-4-yl]carbamate
SMILESCC(=O)N1C(=O)O[C@H]2C=CC[C@H](NC(=O)OC(C)(C)C)[C@H]21
InChIInChI=1S/C14H20N2O5/c1-8(17)16-11-9(15-12(18)21-14(2,3)4)6-5-7-10(11)20-13(16)19/h5,7,9-11H,6H2,1-4H3,(H,15,18)/t9-,10-,11+/m0/s1
InChIKeySXHXVYZPHZCZKV-GARJFASQSA-N
MW296.32 g/mol
LogP1.58
Rot. Bonds1

About tert-butyl N-[(3aR,4S,7aS)-3-acetyl-2-oxo-3a,4,5,7a-tetrahydro-1,3-benzoxazol-4-yl]carbamate

tert-butyl N-[(3aR,4S,7aS)-3-acetyl-2-oxo-3a,4,5,7a-tetrahydro-1,3-benzoxazol-4-yl]carbamate (PubChem CID 25222820) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is tert-butyl N-[(3aR,4S,7aS)-3-acetyl-2-oxo-3a,4,5,7a-tetrahydro-1,3-benzoxazol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3aR,4S,7aS)-3-acetyl-2-oxo-3a,4,5,7a-tetrahydro-1,3-benzoxazol-4-yl]carbamate
PubChem CID25222820
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Nametert-butyl N-[(3aR,4S,7aS)-3-acetyl-2-oxo-3a,4,5,7a-tetrahydro-1,3-benzoxazol-4-yl]carbamate
SMILESCC(=O)N1C(=O)O[C@H]2C=CC[C@H](NC(=O)OC(C)(C)C)[C@H]21
InChIInChI=1S/C14H20N2O5/c1-8(17)16-11-9(15-12(18)21-14(2,3)4)6-5-7-10(11)20-13(16)19/h5,7,9-11H,6H2,1-4H3,(H,15,18)/t9-,10-,11+/m0/s1
InChIKeySXHXVYZPHZCZKV-GARJFASQSA-N
XLogP1.58
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(2-oxo-4,6a-dihydro-3aH-cyclopenta[d][1,3]oxazol-3-yl)carbamate
CID 130003614
tert-butyl N-[(1R,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate
CID 58822264
methyl (1R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate
CID 11345843
tert-butyl N-[(1R,6S)-6-(hydroxymethyl)cyclohex-3-en-1-yl]carbamate
CID 101136349
tert-butyl N-[(3aR,4S,7aS)-2-oxo-3a,4,7,7a-tetrahydro-3H-1,3-benzoxazol-4-yl]carbamate
CID 102155814
tert-butyl N-[(1R)-2-oxocyclopent-3-en-1-yl]carbamate
CID 100954112
methyl (2S)-2-acetyloxy-2-[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]acetate
CID 10903659
tert-butyl N-[(1S,5R,6R)-6-acetamido-5-pentan-3-yloxycyclohex-3-en-1-yl]carbamate
CID 68785848
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
tert-butyl N-[(1R,5R,6S)-6-bicyclo[3.1.0]hex-2-enyl]carbamate
CID 129386413
tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]hept-3-enyl]carbamate
CID 124748419
(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-3-ene-1-carboxylic acid
CID 90478152

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3aR,4S,7aS)-3-acetyl-2-oxo-3a,4,5,7a-tetrahydro-1,3-benzoxazol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3aR,4S,7aS)-3-acetyl-2-oxo-3a,4,5,7a-tetrahydro-1,3-benzoxazol-4-yl]carbamate (CID 25222820) is tert-butyl N-[(3aR,4S,7aS)-3-acetyl-2-oxo-3a,4,5,7a-tetrahydro-1,3-benzoxazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3aR,4S,7aS)-3-acetyl-2-oxo-3a,4,5,7a-tetrahydro-1,3-benzoxazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3aR,4S,7aS)-3-acetyl-2-oxo-3a,4,5,7a-tetrahydro-1,3-benzoxazol-4-yl]carbamate is CC(=O)N1C(=O)O[C@H]2C=CC[C@H](NC(=O)OC(C)(C)C)[C@H]21.
What is the InChIKey of tert-butyl N-[(3aR,4S,7aS)-3-acetyl-2-oxo-3a,4,5,7a-tetrahydro-1,3-benzoxazol-4-yl]carbamate?
The InChIKey is SXHXVYZPHZCZKV-GARJFASQSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-8(17)16-11-9(15-12(18)21-14(2,3)4)6-5-7-10(11)20-13(16)19/h5,7,9-11H,6H2,1-4H3,(H,15,18)/t9-,10-,11+/m0/s1.
What are the key properties of tert-butyl N-[(3aR,4S,7aS)-3-acetyl-2-oxo-3a,4,5,7a-tetrahydro-1,3-benzoxazol-4-yl]carbamate?
tert-butyl N-[(3aR,4S,7aS)-3-acetyl-2-oxo-3a,4,5,7a-tetrahydro-1,3-benzoxazol-4-yl]carbamate has a molecular weight of 296.32 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3aR,4S,7aS)-3-acetyl-2-oxo-3a,4,5,7a-tetrahydro-1,3-benzoxazol-4-yl]carbamate is sourced from PubChem (CID 25222820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).