tert-butyl N-[2-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]carbamate

C16H22N2O3 — CID 162401948

IUPACtert-butyl N-[2-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]carbamate
SMILESCN(C)/C=C/C(=O)c1ccccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H22N2O3/c1-16(2,3)21-15(20)17-13-9-7-6-8-12(13)14(19)10-11-18(4)5/h6-11H,1-5H3,(H,17,20)/b11-10+
InChIKeyJFXXTLHWWJMPDT-ZHACJKMWSA-N
MW290.36 g/mol
LogP3.29
Rot. Bonds4

About tert-butyl N-[2-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]carbamate

tert-butyl N-[2-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]carbamate (PubChem CID 162401948) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is tert-butyl N-[2-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]carbamate
PubChem CID162401948
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Nametert-butyl N-[2-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]carbamate
SMILESCN(C)/C=C/C(=O)c1ccccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H22N2O3/c1-16(2,3)21-15(20)17-13-9-7-6-8-12(13)14(19)10-11-18(4)5/h6-11H,1-5H3,(H,17,20)/b11-10+
InChIKeyJFXXTLHWWJMPDT-ZHACJKMWSA-N
XLogP3.29
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]-4-(trifluoromethyl)benzamide
CID 177411899
tert-butyl N-(2-hydroxyphenyl)carbamate
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tert-butyl N-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-7-methylnaphthalen-1-yl]carbamate
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CID 67305617
tert-butyl N-[2-(prop-1-enylamino)phenyl]carbamate
CID 150343828
tert-butyl N-[2-(2-methylpropylamino)phenyl]carbamate
CID 102449138
(2,5-dioxopyrrolidin-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 15817683
methylidyne-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]azanium
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CID 22288328
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CID 19876877

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]carbamate (CID 162401948) is tert-butyl N-[2-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]carbamate is CN(C)/C=C/C(=O)c1ccccc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]carbamate?
The InChIKey is JFXXTLHWWJMPDT-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-16(2,3)21-15(20)17-13-9-7-6-8-12(13)14(19)10-11-18(4)5/h6-11H,1-5H3,(H,17,20)/b11-10+.
What are the key properties of tert-butyl N-[2-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]carbamate?
tert-butyl N-[2-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]carbamate has a molecular weight of 290.36 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]carbamate is sourced from PubChem (CID 162401948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).