methyl N-[4-[(prop-2-enoylamino)methyl]phenyl]carbamate

C12H14N2O3 — CID 115357516

IUPACmethyl N-[4-[(prop-2-enoylamino)methyl]phenyl]carbamate
SMILESC=CC(=O)NCc1ccc(NC(=O)OC)cc1
InChIInChI=1S/C12H14N2O3/c1-3-11(15)13-8-9-4-6-10(7-5-9)14-12(16)17-2/h3-7H,1,8H2,2H3,(H,13,15)(H,14,16)
InChIKeyBVDNMDBBJJJPBZ-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.67
Rot. Bonds4

About methyl N-[4-[(prop-2-enoylamino)methyl]phenyl]carbamate

methyl N-[4-[(prop-2-enoylamino)methyl]phenyl]carbamate (PubChem CID 115357516) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is methyl N-[4-[(prop-2-enoylamino)methyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[(prop-2-enoylamino)methyl]phenyl]carbamate
PubChem CID115357516
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Namemethyl N-[4-[(prop-2-enoylamino)methyl]phenyl]carbamate
SMILESC=CC(=O)NCc1ccc(NC(=O)OC)cc1
InChIInChI=1S/C12H14N2O3/c1-3-11(15)13-8-9-4-6-10(7-5-9)14-12(16)17-2/h3-7H,1,8H2,2H3,(H,13,15)(H,14,16)
InChIKeyBVDNMDBBJJJPBZ-UHFFFAOYSA-N
XLogP1.67
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 57203958
N-[(4-anilinophenyl)methyl]prop-2-enamide
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tert-butyl N-[3-oxo-3-[[4-(prop-2-enoylamino)phenyl]methylamino]propyl]carbamate
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methyl N-[4-(hydroxymethyl)phenyl]carbamate
CID 64793961
N-[[4-(dimethylamino)phenyl]methyl]prop-2-enamide
CID 61251310
methyl 2-[4-(prop-2-enoylamino)phenyl]acetate
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methyl N-[4-(benzylcarbamoyl)phenyl]carbamate
CID 803106
methyl N-[4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate
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methyl N-[4-[[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]methyl]phenyl]carbamate
CID 55845795
methyl N-[4-[[[4-(dimethylamino)benzoyl]amino]methyl]phenyl]carbamate
CID 60517999
tert-butyl N-[4-(prop-2-enoylamino)phenyl]carbamate
CID 70001681
tert-butyl N-[[4-[[(E)-2-ethenylbut-2-enoyl]amino]phenyl]methyl]carbamate;ethane
CID 176920069

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[(prop-2-enoylamino)methyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[(prop-2-enoylamino)methyl]phenyl]carbamate (CID 115357516) is methyl N-[4-[(prop-2-enoylamino)methyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[(prop-2-enoylamino)methyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[(prop-2-enoylamino)methyl]phenyl]carbamate is C=CC(=O)NCc1ccc(NC(=O)OC)cc1.
What is the InChIKey of methyl N-[4-[(prop-2-enoylamino)methyl]phenyl]carbamate?
The InChIKey is BVDNMDBBJJJPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-3-11(15)13-8-9-4-6-10(7-5-9)14-12(16)17-2/h3-7H,1,8H2,2H3,(H,13,15)(H,14,16).
What are the key properties of methyl N-[4-[(prop-2-enoylamino)methyl]phenyl]carbamate?
methyl N-[4-[(prop-2-enoylamino)methyl]phenyl]carbamate has a molecular weight of 234.25 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[(prop-2-enoylamino)methyl]phenyl]carbamate is sourced from PubChem (CID 115357516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).