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

C16H22N2O4 — CID 91179644

IUPACtert-butyl N-[1-(1,3-benzoxazol-2-yl)-1-hydroxybutyl]carbamate
SMILESCCCC(O)(NC(=O)OC(C)(C)C)c1nc2ccccc2o1
InChIInChI=1S/C16H22N2O4/c1-5-10-16(20,18-14(19)22-15(2,3)4)13-17-11-8-6-7-9-12(11)21-13/h6-9,20H,5,10H2,1-4H3,(H,18,19)
InChIKeyFZDFZYXYTUMHBP-UHFFFAOYSA-N
MW306.36 g/mol
LogP3.30
Rot. Bonds4

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

tert-butyl N-[1-(1,3-benzoxazol-2-yl)-1-hydroxybutyl]carbamate (PubChem CID 91179644) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is tert-butyl N-[1-(1,3-benzoxazol-2-yl)-1-hydroxybutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(1,3-benzoxazol-2-yl)-1-hydroxybutyl]carbamate
PubChem CID91179644
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Nametert-butyl N-[1-(1,3-benzoxazol-2-yl)-1-hydroxybutyl]carbamate
SMILESCCCC(O)(NC(=O)OC(C)(C)C)c1nc2ccccc2o1
InChIInChI=1S/C16H22N2O4/c1-5-10-16(20,18-14(19)22-15(2,3)4)13-17-11-8-6-7-9-12(11)21-13/h6-9,20H,5,10H2,1-4H3,(H,18,19)
InChIKeyFZDFZYXYTUMHBP-UHFFFAOYSA-N
XLogP3.30
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 ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylpentan-2-yl)-1,3-benzoxazole
CID 139407128
2-(3-methylpentan-3-yl)-1,3-benzoxazole
CID 70835474
(1R)-1-(1,3-benzoxazol-2-yl)-1-(4-methoxyphenyl)butan-1-ol
CID 171485639
tert-butyl N-[(1S,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]carbamate
CID 129383705
N-[2-(1,3-benzoxazol-2-yl)propan-2-yl]-2-chloroacetamide
CID 166429094
tert-butyl N-[4-[(2S)-2-amino-3-(1,3-benzoxazol-2-yl)-3-hydroxypropyl]phenyl]carbamate
CID 58473861
tert-butyl N-[2-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-ethylbutyl]carbamate
CID 72690817
1-(1,3-benzoxazol-2-yl)-1-(methylamino)ethanol
CID 150066000
tert-butyl N-[4-[(1E,3E)-4-(1,3-benzoxazol-2-yl)buta-1,3-dienyl]phenyl]carbamate
CID 143003672
tert-butyl 3-(1,3-benzoxazol-2-yl)propanoate
CID 10263988
tert-butyl N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]methyl]carbamate
CID 71632456
1-(1,3-benzoxazol-2-yl)-2,2,2-trifluoroethane-1,1-diol
CID 119082013

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(1,3-benzoxazol-2-yl)-1-hydroxybutyl]carbamate?
The IUPAC name of tert-butyl N-[1-(1,3-benzoxazol-2-yl)-1-hydroxybutyl]carbamate (CID 91179644) is tert-butyl N-[1-(1,3-benzoxazol-2-yl)-1-hydroxybutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(1,3-benzoxazol-2-yl)-1-hydroxybutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(1,3-benzoxazol-2-yl)-1-hydroxybutyl]carbamate is CCCC(O)(NC(=O)OC(C)(C)C)c1nc2ccccc2o1.
What is the InChIKey of tert-butyl N-[1-(1,3-benzoxazol-2-yl)-1-hydroxybutyl]carbamate?
The InChIKey is FZDFZYXYTUMHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-5-10-16(20,18-14(19)22-15(2,3)4)13-17-11-8-6-7-9-12(11)21-13/h6-9,20H,5,10H2,1-4H3,(H,18,19).
What are the key properties of tert-butyl N-[1-(1,3-benzoxazol-2-yl)-1-hydroxybutyl]carbamate?
tert-butyl N-[1-(1,3-benzoxazol-2-yl)-1-hydroxybutyl]carbamate has a molecular weight of 306.36 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(1,3-benzoxazol-2-yl)-1-hydroxybutyl]carbamate is sourced from PubChem (CID 91179644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).