tert-butyl N-[(2-cyclohex-2-en-1-yl-4-methoxyphenyl)methyl]carbamate

C19H27NO3 — CID 178067096

IUPACtert-butyl N-[(2-cyclohex-2-en-1-yl-4-methoxyphenyl)methyl]carbamate
SMILESCOc1ccc(CNC(=O)OC(C)(C)C)c(C2C=CCCC2)c1
InChIInChI=1S/C19H27NO3/c1-19(2,3)23-18(21)20-13-15-10-11-16(22-4)12-17(15)14-8-6-5-7-9-14/h6,8,10-12,14H,5,7,9,13H2,1-4H3,(H,20,21)
InChIKeyWTYSOGLEXUPOFV-UHFFFAOYSA-N
MW317.43 g/mol
LogP4.54
Rot. Bonds4

About tert-butyl N-[(2-cyclohex-2-en-1-yl-4-methoxyphenyl)methyl]carbamate

tert-butyl N-[(2-cyclohex-2-en-1-yl-4-methoxyphenyl)methyl]carbamate (PubChem CID 178067096) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is tert-butyl N-[(2-cyclohex-2-en-1-yl-4-methoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-cyclohex-2-en-1-yl-4-methoxyphenyl)methyl]carbamate
PubChem CID178067096
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Nametert-butyl N-[(2-cyclohex-2-en-1-yl-4-methoxyphenyl)methyl]carbamate
SMILESCOc1ccc(CNC(=O)OC(C)(C)C)c(C2C=CCCC2)c1
InChIInChI=1S/C19H27NO3/c1-19(2,3)23-18(21)20-13-15-10-11-16(22-4)12-17(15)14-8-6-5-7-9-14/h6,8,10-12,14H,5,7,9,13H2,1-4H3,(H,20,21)
InChIKeyWTYSOGLEXUPOFV-UHFFFAOYSA-N
XLogP4.54
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(4-methoxy-2-phenylmethoxyphenyl)methyl]carbamate
CID 68795475
tert-butyl N-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]carbamate
CID 103641097
1-[(1R)-cyclohex-2-en-1-yl]-4-methoxybenzene
CID 11435403
tert-butyl N-[1-[(2,4-dimethoxyphenyl)methylamino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 130363598
tert-butyl N-[[2-[(cyclopropylamino)methyl]phenyl]methyl]carbamate
CID 107248664
2-cyclopent-2-en-1-yl-4-methoxyphenol
CID 12507154
tert-butyl N-[(3,5-dimethoxyphenyl)methyl]carbamate
CID 134964726
tert-butyl N-[[2-[(cyclohexylamino)methyl]phenyl]methyl]carbamate
CID 103698918
tert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]carbamate
CID 129185814
tert-butyl N-[(1R,2R)-2-[(2-hydroxy-5-methoxyphenyl)methylamino]cyclohexyl]carbamate
CID 90273225
tert-butyl N-[2-(2-cyclopropyl-2-oxoethyl)-4-methoxyphenyl]carbamate;ethane
CID 143915168
tert-butyl N-[[2-[3-[hydroxy(methoxy)amino]-4-methylphenyl]-5-methoxyphenyl]methyl]carbamate
CID 142191033

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-cyclohex-2-en-1-yl-4-methoxyphenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(2-cyclohex-2-en-1-yl-4-methoxyphenyl)methyl]carbamate (CID 178067096) is tert-butyl N-[(2-cyclohex-2-en-1-yl-4-methoxyphenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-cyclohex-2-en-1-yl-4-methoxyphenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(2-cyclohex-2-en-1-yl-4-methoxyphenyl)methyl]carbamate is COc1ccc(CNC(=O)OC(C)(C)C)c(C2C=CCCC2)c1.
What is the InChIKey of tert-butyl N-[(2-cyclohex-2-en-1-yl-4-methoxyphenyl)methyl]carbamate?
The InChIKey is WTYSOGLEXUPOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-19(2,3)23-18(21)20-13-15-10-11-16(22-4)12-17(15)14-8-6-5-7-9-14/h6,8,10-12,14H,5,7,9,13H2,1-4H3,(H,20,21).
What are the key properties of tert-butyl N-[(2-cyclohex-2-en-1-yl-4-methoxyphenyl)methyl]carbamate?
tert-butyl N-[(2-cyclohex-2-en-1-yl-4-methoxyphenyl)methyl]carbamate has a molecular weight of 317.43 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-cyclohex-2-en-1-yl-4-methoxyphenyl)methyl]carbamate is sourced from PubChem (CID 178067096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).