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

C16H22ClNO2 — CID 170489959

IUPACtert-butyl N-[4-(5-chloro-2-methylphenyl)but-3-enyl]carbamate
SMILESCc1ccc(Cl)cc1C=CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H22ClNO2/c1-12-8-9-14(17)11-13(12)7-5-6-10-18-15(19)20-16(2,3)4/h5,7-9,11H,6,10H2,1-4H3,(H,18,19)
InChIKeyZTJPKWCZSACFGQ-UHFFFAOYSA-N
MW295.81 g/mol
LogP4.58
Rot. Bonds4

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

tert-butyl N-[4-(5-chloro-2-methylphenyl)but-3-enyl]carbamate (PubChem CID 170489959) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is tert-butyl N-[4-(5-chloro-2-methylphenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(5-chloro-2-methylphenyl)but-3-enyl]carbamate
PubChem CID170489959
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Nametert-butyl N-[4-(5-chloro-2-methylphenyl)but-3-enyl]carbamate
SMILESCc1ccc(Cl)cc1C=CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H22ClNO2/c1-12-8-9-14(17)11-13(12)7-5-6-10-18-15(19)20-16(2,3)4/h5,7-9,11H,6,10H2,1-4H3,(H,18,19)
InChIKeyZTJPKWCZSACFGQ-UHFFFAOYSA-N
XLogP4.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(5-methoxy-2-methylphenyl)but-3-enyl]carbamate
CID 170490363
tert-butyl N-[4-(4,5-diamino-2-methylphenyl)but-3-enyl]carbamate
CID 170490406
tert-butyl N-[4-(2,5-dichloro-3-pyridinyl)but-3-enyl]carbamate
CID 170490185
tert-butyl N-[4-(2-chloro-5-hydroxyphenyl)but-3-enyl]carbamate
CID 170490027
tert-butyl N-[4-(3,4-difluoro-2-methylphenyl)but-3-enyl]carbamate
CID 170490285
tert-butyl N-[4-(2-fluoro-5-hydroxyphenyl)but-3-enyl]carbamate
CID 170490029
tert-butyl N-[4-(4-methyl-3-pyridinyl)but-3-enyl]carbamate
CID 170489930
tert-butyl N-[4-(5-chloro-3-methyl-2-pyridinyl)but-3-enyl]carbamate
CID 170490142
tert-butyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170490014
2-amino-5-chloro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170491095
tert-butyl N-[3-(5-chloro-2-hydroxyphenyl)prop-2-enyl]carbamate
CID 169467081

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(5-chloro-2-methylphenyl)but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[4-(5-chloro-2-methylphenyl)but-3-enyl]carbamate (CID 170489959) is tert-butyl N-[4-(5-chloro-2-methylphenyl)but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(5-chloro-2-methylphenyl)but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(5-chloro-2-methylphenyl)but-3-enyl]carbamate is Cc1ccc(Cl)cc1C=CCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-(5-chloro-2-methylphenyl)but-3-enyl]carbamate?
The InChIKey is ZTJPKWCZSACFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-12-8-9-14(17)11-13(12)7-5-6-10-18-15(19)20-16(2,3)4/h5,7-9,11H,6,10H2,1-4H3,(H,18,19).
What are the key properties of tert-butyl N-[4-(5-chloro-2-methylphenyl)but-3-enyl]carbamate?
tert-butyl N-[4-(5-chloro-2-methylphenyl)but-3-enyl]carbamate has a molecular weight of 295.81 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(5-chloro-2-methylphenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170489959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).