tert-butyl N-[4-[2-(4-ethynylphenyl)-2-oxoethyl]cyclohexyl]carbamate

C21H27NO3 — CID 162167883

IUPACtert-butyl N-[4-[2-(4-ethynylphenyl)-2-oxoethyl]cyclohexyl]carbamate
SMILESC#Cc1ccc(C(=O)CC2CCC(NC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C21H27NO3/c1-5-15-6-10-17(11-7-15)19(23)14-16-8-12-18(13-9-16)22-20(24)25-21(2,3)4/h1,6-7,10-11,16,18H,8-9,12-14H2,2-4H3,(H,22,24)
InChIKeyZNJNTCKQMYEZJO-UHFFFAOYSA-N
MW341.45 g/mol
LogP4.32
Rot. Bonds4

About tert-butyl N-[4-[2-(4-ethynylphenyl)-2-oxoethyl]cyclohexyl]carbamate

tert-butyl N-[4-[2-(4-ethynylphenyl)-2-oxoethyl]cyclohexyl]carbamate (PubChem CID 162167883) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is tert-butyl N-[4-[2-(4-ethynylphenyl)-2-oxoethyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-(4-ethynylphenyl)-2-oxoethyl]cyclohexyl]carbamate
PubChem CID162167883
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Nametert-butyl N-[4-[2-(4-ethynylphenyl)-2-oxoethyl]cyclohexyl]carbamate
SMILESC#Cc1ccc(C(=O)CC2CCC(NC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C21H27NO3/c1-5-15-6-10-17(11-7-15)19(23)14-16-8-12-18(13-9-16)22-20(24)25-21(2,3)4/h1,6-7,10-11,16,18H,8-9,12-14H2,2-4H3,(H,22,24)
InChIKeyZNJNTCKQMYEZJO-UHFFFAOYSA-N
XLogP4.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[2-(4-methylphenyl)-2-oxoethyl]piperidin-4-yl]carbamate
CID 56771205
9H-fluoren-9-ylmethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetate
CID 157383915
tert-butyl N-(4-arsanylcyclohexyl)carbamate
CID 173124516
tert-butyl N-[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]carbamate
CID 56771206
tert-butyl N-[5-[(4-ethynylbenzoyl)amino]pentyl]carbamate
CID 155928446
tert-butyl N-(4-aminocyclohexyl)carbamate;dihydrochloride
CID 140801985
tert-butyl N-[4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexyl]carbamate
CID 23298141
tert-butyl N-(4-aminocyclooctyl)carbamate
CID 147656644
(4-aminocyclohexyl)methanol;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;hydrochloride
CID 159376194
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethanesulfonic acid
CID 91444664
acetylene;tert-butyl N-cyclopropylcarbamate;ethyl formate
CID 143394124
tert-butyl N-[4-(2,2-dimethylpropanoyl)cyclohexyl]carbamate
CID 59470733

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-(4-ethynylphenyl)-2-oxoethyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-(4-ethynylphenyl)-2-oxoethyl]cyclohexyl]carbamate (CID 162167883) is tert-butyl N-[4-[2-(4-ethynylphenyl)-2-oxoethyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-(4-ethynylphenyl)-2-oxoethyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-(4-ethynylphenyl)-2-oxoethyl]cyclohexyl]carbamate is C#Cc1ccc(C(=O)CC2CCC(NC(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl N-[4-[2-(4-ethynylphenyl)-2-oxoethyl]cyclohexyl]carbamate?
The InChIKey is ZNJNTCKQMYEZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-5-15-6-10-17(11-7-15)19(23)14-16-8-12-18(13-9-16)22-20(24)25-21(2,3)4/h1,6-7,10-11,16,18H,8-9,12-14H2,2-4H3,(H,22,24).
What are the key properties of tert-butyl N-[4-[2-(4-ethynylphenyl)-2-oxoethyl]cyclohexyl]carbamate?
tert-butyl N-[4-[2-(4-ethynylphenyl)-2-oxoethyl]cyclohexyl]carbamate has a molecular weight of 341.45 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-(4-ethynylphenyl)-2-oxoethyl]cyclohexyl]carbamate is sourced from PubChem (CID 162167883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).