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

C12H18N2O4 — CID 102155814

IUPACtert-butyl N-[(3aR,4S,7aS)-2-oxo-3a,4,7,7a-tetrahydro-3H-1,3-benzoxazol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C=CC[C@@H]2OC(=O)N[C@H]12
InChIInChI=1S/C12H18N2O4/c1-12(2,3)18-11(16)13-7-5-4-6-8-9(7)14-10(15)17-8/h4-5,7-9H,6H2,1-3H3,(H,13,16)(H,14,15)/t7-,8-,9+/m0/s1
InChIKeyNQVWYQISAVKWDQ-XHNCKOQMSA-N
MW254.29 g/mol
LogP1.32
Rot. Bonds1

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

tert-butyl N-[(3aR,4S,7aS)-2-oxo-3a,4,7,7a-tetrahydro-3H-1,3-benzoxazol-4-yl]carbamate (PubChem CID 102155814) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is tert-butyl N-[(3aR,4S,7aS)-2-oxo-3a,4,7,7a-tetrahydro-3H-1,3-benzoxazol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3aR,4S,7aS)-2-oxo-3a,4,7,7a-tetrahydro-3H-1,3-benzoxazol-4-yl]carbamate
PubChem CID102155814
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Nametert-butyl N-[(3aR,4S,7aS)-2-oxo-3a,4,7,7a-tetrahydro-3H-1,3-benzoxazol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C=CC[C@@H]2OC(=O)N[C@H]12
InChIInChI=1S/C12H18N2O4/c1-12(2,3)18-11(16)13-7-5-4-6-8-9(7)14-10(15)17-8/h4-5,7-9H,6H2,1-3H3,(H,13,16)(H,14,15)/t7-,8-,9+/m0/s1
InChIKeyNQVWYQISAVKWDQ-XHNCKOQMSA-N
XLogP1.32
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3aR,4S,7aS)-2-oxo-3a,4,7,7a-tetrahydro-3H-1,3-benzoxazol-4-yl]carbamate with MolForge

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Related Compounds

(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-3-ene-1-carboxylic acid
CID 90478152
tert-butyl N-[(3aR,6R,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-6-yl]carbamate
CID 130303586
tert-butyl N-[(1R,2E,8R)-8-aminocyclooct-2-en-1-yl]carbamate
CID 118459009
tert-butyl N-[(1R,2S,5S)-7-oxo-6-oxabicyclo[3.2.1]oct-3-en-2-yl]carbamate
CID 56595362
tert-butyl N-[(1R,2R,5S)-7-oxo-6-oxabicyclo[3.2.1]oct-3-en-2-yl]carbamate
CID 132934426
tert-butyl N-[(1R)-2-oxocyclopent-3-en-1-yl]carbamate
CID 100954112
tert-butyl N-[(1R,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate
CID 58822264
tert-butyl N-[(3aS,4R,7aS)-2,3,3a,4,7,7a-hexahydro-1H-inden-4-yl]carbamate;tert-butyl N-[(3aS,4R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroinden-4-yl]carbamate
CID 161168545
tert-butyl N-[(1R,5R,6S)-6-bicyclo[3.1.0]hex-2-enyl]carbamate
CID 129386413
(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooct-3-ene-1-carboxylic acid
CID 95897971
tert-butyl N-[(1R,8R)-8-formylcyclooct-2-en-1-yl]carbamate
CID 98106498
tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]hept-3-enyl]carbamate
CID 124748419

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3aR,4S,7aS)-2-oxo-3a,4,7,7a-tetrahydro-3H-1,3-benzoxazol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3aR,4S,7aS)-2-oxo-3a,4,7,7a-tetrahydro-3H-1,3-benzoxazol-4-yl]carbamate (CID 102155814) is tert-butyl N-[(3aR,4S,7aS)-2-oxo-3a,4,7,7a-tetrahydro-3H-1,3-benzoxazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3aR,4S,7aS)-2-oxo-3a,4,7,7a-tetrahydro-3H-1,3-benzoxazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3aR,4S,7aS)-2-oxo-3a,4,7,7a-tetrahydro-3H-1,3-benzoxazol-4-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1C=CC[C@@H]2OC(=O)N[C@H]12.
What is the InChIKey of tert-butyl N-[(3aR,4S,7aS)-2-oxo-3a,4,7,7a-tetrahydro-3H-1,3-benzoxazol-4-yl]carbamate?
The InChIKey is NQVWYQISAVKWDQ-XHNCKOQMSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-12(2,3)18-11(16)13-7-5-4-6-8-9(7)14-10(15)17-8/h4-5,7-9H,6H2,1-3H3,(H,13,16)(H,14,15)/t7-,8-,9+/m0/s1.
What are the key properties of tert-butyl N-[(3aR,4S,7aS)-2-oxo-3a,4,7,7a-tetrahydro-3H-1,3-benzoxazol-4-yl]carbamate?
tert-butyl N-[(3aR,4S,7aS)-2-oxo-3a,4,7,7a-tetrahydro-3H-1,3-benzoxazol-4-yl]carbamate has a molecular weight of 254.29 g/mol, XLogP of 1.32, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3aR,4S,7aS)-2-oxo-3a,4,7,7a-tetrahydro-3H-1,3-benzoxazol-4-yl]carbamate is sourced from PubChem (CID 102155814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).