tert-butyl N-[(1S,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]carbamate

C16H22N2O4 — CID 129383705

IUPACtert-butyl N-[(1S,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]carbamate
SMILESCC[C@H](NC(=O)OC(C)(C)C)[C@H](O)c1nc2ccccc2o1
InChIInChI=1S/C16H22N2O4/c1-5-10(18-15(20)22-16(2,3)4)13(19)14-17-11-8-6-7-9-12(11)21-14/h6-10,13,19H,5H2,1-4H3,(H,18,20)/t10-,13-/m0/s1
InChIKeyZXTDUIJJUKOALU-GWCFXTLKSA-N
MW306.36 g/mol
LogP3.16
Rot. Bonds4

About tert-butyl N-[(1S,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]carbamate

tert-butyl N-[(1S,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]carbamate (PubChem CID 129383705) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]carbamate
PubChem CID129383705
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Nametert-butyl N-[(1S,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]carbamate
SMILESCC[C@H](NC(=O)OC(C)(C)C)[C@H](O)c1nc2ccccc2o1
InChIInChI=1S/C16H22N2O4/c1-5-10(18-15(20)22-16(2,3)4)13(19)14-17-11-8-6-7-9-12(11)21-14/h6-10,13,19H,5H2,1-4H3,(H,18,20)/t10-,13-/m0/s1
InChIKeyZXTDUIJJUKOALU-GWCFXTLKSA-N
XLogP3.16
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]carbamic acid
CID 22054113
tert-butyl N-[4-[(2S)-2-amino-3-(1,3-benzoxazol-2-yl)-3-hydroxypropyl]phenyl]carbamate
CID 58473861
tert-butyl N-[(6S)-7-(1,3-benzoxazol-2-yl)-7-hydroxy-6-methylheptyl]carbamate
CID 143584796
benzyl N-[(E,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-4-en-2-yl]carbamate
CID 59013295
[(1S)-1-(1,3-benzoxazol-2-yl)ethyl] (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 99793916
3-amino-N-[1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]-3-(1-methylcyclopentyl)propanamide
CID 91380335
tert-butyl N-[N'-[[4-[(2S)-2-amino-3-(1,3-benzoxazol-2-yl)-3-hydroxypropyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 58473937
tert-butyl N-[1-hydroxy-1-(1,3-oxazol-2-yl)butan-2-yl]carbamate
CID 21025725
tert-butyl N-[1-[[2-(1,3-benzoxazol-2-yl)-2-hydroxyethyl]amino]-3-(2-methylbutylsulfinyl)-1-oxopropan-2-yl]carbamate
CID 142191411
tert-butyl N-[(1S)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-hydroxybutan-2-yl]carbamate
CID 69427301
(2S)-2-amino-1-(1,3-benzoxazol-2-yl)butan-1-ol
CID 11665617
tert-butyl N-[(2S)-1-hydroxy-1-[5-(5-methyl-1,2-oxazol-3-yl)-1,3-oxazol-2-yl]butan-2-yl]carbamate
CID 68823743

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]carbamate (CID 129383705) is tert-butyl N-[(1S,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]carbamate is CC[C@H](NC(=O)OC(C)(C)C)[C@H](O)c1nc2ccccc2o1.
What is the InChIKey of tert-butyl N-[(1S,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]carbamate?
The InChIKey is ZXTDUIJJUKOALU-GWCFXTLKSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-5-10(18-15(20)22-16(2,3)4)13(19)14-17-11-8-6-7-9-12(11)21-14/h6-10,13,19H,5H2,1-4H3,(H,18,20)/t10-,13-/m0/s1.
What are the key properties of tert-butyl N-[(1S,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]carbamate?
tert-butyl N-[(1S,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]carbamate has a molecular weight of 306.36 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]carbamate is sourced from PubChem (CID 129383705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).