tert-butyl N-[(1S,2S)-2-[(1-oxo-3H-2-benzofuran-5-yl)oxy]cyclohexyl]carbamate

C19H25NO5 — CID 150475226

IUPACtert-butyl N-[(1S,2S)-2-[(1-oxo-3H-2-benzofuran-5-yl)oxy]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC[C@@H]1Oc1ccc2c(c1)COC2=O
InChIInChI=1S/C19H25NO5/c1-19(2,3)25-18(22)20-15-6-4-5-7-16(15)24-13-8-9-14-12(10-13)11-23-17(14)21/h8-10,15-16H,4-7,11H2,1-3H3,(H,20,22)/t15-,16-/m0/s1
InChIKeyHSQKWBVICKRBCP-HOTGVXAUSA-N
MW347.41 g/mol
LogP3.57
Rot. Bonds3

About tert-butyl N-[(1S,2S)-2-[(1-oxo-3H-2-benzofuran-5-yl)oxy]cyclohexyl]carbamate

tert-butyl N-[(1S,2S)-2-[(1-oxo-3H-2-benzofuran-5-yl)oxy]cyclohexyl]carbamate (PubChem CID 150475226) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S)-2-[(1-oxo-3H-2-benzofuran-5-yl)oxy]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S)-2-[(1-oxo-3H-2-benzofuran-5-yl)oxy]cyclohexyl]carbamate
PubChem CID150475226
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Nametert-butyl N-[(1S,2S)-2-[(1-oxo-3H-2-benzofuran-5-yl)oxy]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC[C@@H]1Oc1ccc2c(c1)COC2=O
InChIInChI=1S/C19H25NO5/c1-19(2,3)25-18(22)20-15-6-4-5-7-16(15)24-13-8-9-14-12(10-13)11-23-17(14)21/h8-10,15-16H,4-7,11H2,1-3H3,(H,20,22)/t15-,16-/m0/s1
InChIKeyHSQKWBVICKRBCP-HOTGVXAUSA-N
XLogP3.57
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(1S,2S)-2-[(1-oxo-3H-2-benzofuran-5-yl)oxy]cyclohexyl]carbamate with MolForge

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Related Compounds

[(1S,2R)-2-methyl-5-[(1-oxo-3H-2-benzofuran-5-yl)oxy]cyclopentyl] N-tert-butylcarbamate
CID 169079957
tert-butyl N-[(1S,2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]carbamate
CID 146764266
5-[(2S)-2-methylcyclobutyl]oxy-3H-2-benzofuran-1-one
CID 162154699
tert-butyl (1S,5S,6R)-5-[(1-oxo-3H-2-benzofuran-5-yl)oxy]-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 166591950
tert-butyl N-[(1S,2S)-2-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]cycloheptyl]carbamate
CID 153313010
[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] acetate
CID 11065075
tert-butyl N-[(1R,2R)-2-(2-bromo-3-fluorophenoxy)cyclopentyl]carbamate
CID 166147781
[(1S,2S)-4,4-dimethyl-2-[(1-oxo-3H-2-benzofuran-5-yl)oxy]cyclopentyl] carbamate
CID 175135895
tert-butyl N-[(2R)-2-(1,3-dioxoisoindol-2-yl)cyclohexyl]carbamate
CID 163830103
tert-butyl N-[(1S,2S)-2-hydroxycyclohexyl]carbamate
CID 10013520
4-[(1-oxo-3H-2-benzofuran-5-yl)oxy]piperidine-1-carboxylic acid
CID 89445047
tert-butyl N-[(1S,2S)-2-phenylmethoxycyclopentyl]carbamate
CID 58216148

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S)-2-[(1-oxo-3H-2-benzofuran-5-yl)oxy]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2S)-2-[(1-oxo-3H-2-benzofuran-5-yl)oxy]cyclohexyl]carbamate (CID 150475226) is tert-butyl N-[(1S,2S)-2-[(1-oxo-3H-2-benzofuran-5-yl)oxy]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S)-2-[(1-oxo-3H-2-benzofuran-5-yl)oxy]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2S)-2-[(1-oxo-3H-2-benzofuran-5-yl)oxy]cyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCC[C@@H]1Oc1ccc2c(c1)COC2=O.
What is the InChIKey of tert-butyl N-[(1S,2S)-2-[(1-oxo-3H-2-benzofuran-5-yl)oxy]cyclohexyl]carbamate?
The InChIKey is HSQKWBVICKRBCP-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H25NO5/c1-19(2,3)25-18(22)20-15-6-4-5-7-16(15)24-13-8-9-14-12(10-13)11-23-17(14)21/h8-10,15-16H,4-7,11H2,1-3H3,(H,20,22)/t15-,16-/m0/s1.
What are the key properties of tert-butyl N-[(1S,2S)-2-[(1-oxo-3H-2-benzofuran-5-yl)oxy]cyclohexyl]carbamate?
tert-butyl N-[(1S,2S)-2-[(1-oxo-3H-2-benzofuran-5-yl)oxy]cyclohexyl]carbamate has a molecular weight of 347.41 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S)-2-[(1-oxo-3H-2-benzofuran-5-yl)oxy]cyclohexyl]carbamate is sourced from PubChem (CID 150475226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).