tert-butyl N-[4-(2-methoxy-5-methylphenyl)but-3-enyl]carbamate

C17H25NO3 — CID 170490365

IUPACtert-butyl N-[4-(2-methoxy-5-methylphenyl)but-3-enyl]carbamate
SMILESCOc1ccc(C)cc1C=CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO3/c1-13-9-10-15(20-5)14(12-13)8-6-7-11-18-16(19)21-17(2,3)4/h6,8-10,12H,7,11H2,1-5H3,(H,18,19)
InChIKeyLNBPZOOJPVTPCV-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.93
Rot. Bonds5

About tert-butyl N-[4-(2-methoxy-5-methylphenyl)but-3-enyl]carbamate

tert-butyl N-[4-(2-methoxy-5-methylphenyl)but-3-enyl]carbamate (PubChem CID 170490365) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is tert-butyl N-[4-(2-methoxy-5-methylphenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-methoxy-5-methylphenyl)but-3-enyl]carbamate
PubChem CID170490365
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Nametert-butyl N-[4-(2-methoxy-5-methylphenyl)but-3-enyl]carbamate
SMILESCOc1ccc(C)cc1C=CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO3/c1-13-9-10-15(20-5)14(12-13)8-6-7-11-18-16(19)21-17(2,3)4/h6,8-10,12H,7,11H2,1-5H3,(H,18,19)
InChIKeyLNBPZOOJPVTPCV-UHFFFAOYSA-N
XLogP3.93
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-(5-chloro-2-methoxyphenyl)but-3-enyl]carbamate
CID 170490325
tert-butyl N-[4-(2-formyl-4,5-dimethoxyphenyl)but-3-enyl]carbamate
CID 170491319
tert-butyl N-[4-(3-amino-4-methoxyphenyl)but-3-enyl]carbamate
CID 170490557
tert-butyl N-[4-(5-methoxy-2-methylphenyl)but-3-enyl]carbamate
CID 170490363
2-methoxy-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170491050
(E)-4-(2-methoxy-5-methylphenyl)but-3-en-1-ol
CID 143867297
tert-butyl N-[4-(5-chloro-2-methylphenyl)but-3-enyl]carbamate
CID 170489959
tert-butyl N-[4-(2-amino-4-methoxyphenyl)but-3-enyl]carbamate
CID 170490551
tert-butyl N-[4-(4-bromo-3-methoxyphenyl)but-3-enyl]carbamate
CID 170491555
tert-butyl N-[4-(4-fluoro-3-methoxyphenyl)but-3-enyl]carbamate
CID 170490332
tert-butyl N-[3-[2-methoxy-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169468751
2-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170491045

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-methoxy-5-methylphenyl)but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-methoxy-5-methylphenyl)but-3-enyl]carbamate (CID 170490365) is tert-butyl N-[4-(2-methoxy-5-methylphenyl)but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-methoxy-5-methylphenyl)but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-methoxy-5-methylphenyl)but-3-enyl]carbamate is COc1ccc(C)cc1C=CCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-(2-methoxy-5-methylphenyl)but-3-enyl]carbamate?
The InChIKey is LNBPZOOJPVTPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-13-9-10-15(20-5)14(12-13)8-6-7-11-18-16(19)21-17(2,3)4/h6,8-10,12H,7,11H2,1-5H3,(H,18,19).
What are the key properties of tert-butyl N-[4-(2-methoxy-5-methylphenyl)but-3-enyl]carbamate?
tert-butyl N-[4-(2-methoxy-5-methylphenyl)but-3-enyl]carbamate has a molecular weight of 291.39 g/mol, XLogP of 3.93, 5 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-methoxy-5-methylphenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170490365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).