tert-butyl N-[3-(3-chloro-2-methoxyphenyl)prop-2-enyl]carbamate

C15H20ClNO3 — CID 169468698

IUPACtert-butyl N-[3-(3-chloro-2-methoxyphenyl)prop-2-enyl]carbamate
SMILESCOc1c(Cl)cccc1C=CCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H20ClNO3/c1-15(2,3)20-14(18)17-10-6-8-11-7-5-9-12(16)13(11)19-4/h5-9H,10H2,1-4H3,(H,17,18)
InChIKeyPPCYZMCPXJIFNR-UHFFFAOYSA-N
MW297.78 g/mol
LogP3.89
Rot. Bonds4

About tert-butyl N-[3-(3-chloro-2-methoxyphenyl)prop-2-enyl]carbamate

tert-butyl N-[3-(3-chloro-2-methoxyphenyl)prop-2-enyl]carbamate (PubChem CID 169468698) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is tert-butyl N-[3-(3-chloro-2-methoxyphenyl)prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3-chloro-2-methoxyphenyl)prop-2-enyl]carbamate
PubChem CID169468698
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Nametert-butyl N-[3-(3-chloro-2-methoxyphenyl)prop-2-enyl]carbamate
SMILESCOc1c(Cl)cccc1C=CCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H20ClNO3/c1-15(2,3)20-14(18)17-10-6-8-11-7-5-9-12(16)13(11)19-4/h5-9H,10H2,1-4H3,(H,17,18)
InChIKeyPPCYZMCPXJIFNR-UHFFFAOYSA-N
XLogP3.89
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[3-(2-chloro-5-hydroxyphenyl)prop-2-enyl]carbamate
CID 169467073
methyl 2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate
CID 169468149
tert-butyl N-[3-[2-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169467099
tert-butyl N-[3-(5-amino-2-chlorophenyl)prop-2-enyl]carbamate
CID 169467171
tert-butyl N-[3-(2-amino-3-fluorophenyl)prop-2-enyl]carbamate
CID 169467187
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzenesulfonic acid
CID 169468610
tert-butyl N-[3-(10-chloroanthracen-9-yl)prop-2-enyl]carbamate
CID 169468652
methyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenoxy]acetate
CID 169468759
tert-butyl N-[3-(4-chloro-2-fluorophenyl)prop-2-enyl]carbamate
CID 169467051
tert-butyl N-[3-(5-chloro-2-hydroxyphenyl)prop-2-enyl]carbamate
CID 169467081
tert-butyl N-[3-(4-chloro-2-hydroxyphenyl)prop-2-enyl]carbamate
CID 169467082
tert-butyl N-[3-[2-(2-hydroxyethyl)phenyl]prop-2-enyl]carbamate
CID 169467425

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3-chloro-2-methoxyphenyl)prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-(3-chloro-2-methoxyphenyl)prop-2-enyl]carbamate (CID 169468698) is tert-butyl N-[3-(3-chloro-2-methoxyphenyl)prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3-chloro-2-methoxyphenyl)prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3-chloro-2-methoxyphenyl)prop-2-enyl]carbamate is COc1c(Cl)cccc1C=CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-(3-chloro-2-methoxyphenyl)prop-2-enyl]carbamate?
The InChIKey is PPCYZMCPXJIFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-15(2,3)20-14(18)17-10-6-8-11-7-5-9-12(16)13(11)19-4/h5-9H,10H2,1-4H3,(H,17,18).
What are the key properties of tert-butyl N-[3-(3-chloro-2-methoxyphenyl)prop-2-enyl]carbamate?
tert-butyl N-[3-(3-chloro-2-methoxyphenyl)prop-2-enyl]carbamate has a molecular weight of 297.78 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3-chloro-2-methoxyphenyl)prop-2-enyl]carbamate is sourced from PubChem (CID 169468698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).