tert-butyl N-[(3aR,6R,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-6-yl]carbamate

C12H20N2O4 — CID 130303586

IUPACtert-butyl N-[(3aR,6R,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-6-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@H]2NC(=O)O[C@@H]2C1
InChIInChI=1S/C12H20N2O4/c1-12(2,3)18-11(16)13-7-4-5-8-9(6-7)17-10(15)14-8/h7-9H,4-6H2,1-3H3,(H,13,16)(H,14,15)/t7-,8-,9-/m1/s1
InChIKeyMKNVYGOHVSFPFV-IWSPIJDZSA-N
MW256.30 g/mol
LogP1.54
Rot. Bonds1

About tert-butyl N-[(3aR,6R,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-6-yl]carbamate

tert-butyl N-[(3aR,6R,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-6-yl]carbamate (PubChem CID 130303586) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is tert-butyl N-[(3aR,6R,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3aR,6R,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-6-yl]carbamate
PubChem CID130303586
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Nametert-butyl N-[(3aR,6R,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-6-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@H]2NC(=O)O[C@@H]2C1
InChIInChI=1S/C12H20N2O4/c1-12(2,3)18-11(16)13-7-4-5-8-9(6-7)17-10(15)14-8/h7-9H,4-6H2,1-3H3,(H,13,16)(H,14,15)/t7-,8-,9-/m1/s1
InChIKeyMKNVYGOHVSFPFV-IWSPIJDZSA-N
XLogP1.54
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(3aR,6R,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-6-yl]carbamate with MolForge

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Related Compounds

benzyl N-(2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-6-yl)carbamate
CID 166759403
tert-butyl N-[3-(methoxyamino)cyclopentyl]carbamate
CID 82706407
tert-butyl N-[(3aS,5R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]carbamate
CID 124709566
tert-butyl N-[(1S,3S)-3-hydroxycyclopentyl]carbamate;tert-butyl N-[(1R,3R)-3-hydroxycyclopentyl]carbamate
CID 86222893
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-[(1S)-3-aminocyclopentyl]carbamate
CID 129185983
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-[4-(oxiran-2-yl)cyclohexyl]carbamate
CID 87128955
tert-butyl N-[(1R,3R)-3-hydroxy-4-methylcyclohexyl]carbamate
CID 118263190
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 23397565
tert-butyl N-(3-aminocyclopentyl)carbamate;hydrochloride
CID 45156792
tert-butyl N-[(1R,4S)-3-hydroxy-4-methylcyclohexyl]carbamate
CID 118263188

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3aR,6R,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-6-yl]carbamate?
The IUPAC name of tert-butyl N-[(3aR,6R,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-6-yl]carbamate (CID 130303586) is tert-butyl N-[(3aR,6R,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3aR,6R,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3aR,6R,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-6-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CC[C@H]2NC(=O)O[C@@H]2C1.
What is the InChIKey of tert-butyl N-[(3aR,6R,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-6-yl]carbamate?
The InChIKey is MKNVYGOHVSFPFV-IWSPIJDZSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-12(2,3)18-11(16)13-7-4-5-8-9(6-7)17-10(15)14-8/h7-9H,4-6H2,1-3H3,(H,13,16)(H,14,15)/t7-,8-,9-/m1/s1.
What are the key properties of tert-butyl N-[(3aR,6R,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-6-yl]carbamate?
tert-butyl N-[(3aR,6R,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-6-yl]carbamate has a molecular weight of 256.30 g/mol, XLogP of 1.54, 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,6R,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-6-yl]carbamate is sourced from PubChem (CID 130303586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).