phenyl N-[(E)-3-(phenoxycarbonylamino)but-2-en-2-yl]carbamate

C18H18N2O4 — CID 166171820

IUPACphenyl N-[(E)-3-(phenoxycarbonylamino)but-2-en-2-yl]carbamate
SMILESC/C(NC(=O)Oc1ccccc1)=C(/C)NC(=O)Oc1ccccc1
InChIInChI=1S/C18H18N2O4/c1-13(19-17(21)23-15-9-5-3-6-10-15)14(2)20-18(22)24-16-11-7-4-8-12-16/h3-12H,1-2H3,(H,19,21)(H,20,22)/b14-13+
InChIKeyFTTUSUBQZGJBQS-BUHFOSPRSA-N
MW326.35 g/mol
LogP3.82
Rot. Bonds4

About phenyl N-[(E)-3-(phenoxycarbonylamino)but-2-en-2-yl]carbamate

phenyl N-[(E)-3-(phenoxycarbonylamino)but-2-en-2-yl]carbamate (PubChem CID 166171820) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is phenyl N-[(E)-3-(phenoxycarbonylamino)but-2-en-2-yl]carbamate.

Molecular Properties

Compound Namephenyl N-[(E)-3-(phenoxycarbonylamino)but-2-en-2-yl]carbamate
PubChem CID166171820
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Namephenyl N-[(E)-3-(phenoxycarbonylamino)but-2-en-2-yl]carbamate
SMILESC/C(NC(=O)Oc1ccccc1)=C(/C)NC(=O)Oc1ccccc1
InChIInChI=1S/C18H18N2O4/c1-13(19-17(21)23-15-9-5-3-6-10-15)14(2)20-18(22)24-16-11-7-4-8-12-16/h3-12H,1-2H3,(H,19,21)(H,20,22)/b14-13+
InChIKeyFTTUSUBQZGJBQS-BUHFOSPRSA-N
XLogP3.82
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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phenyl N-(phenoxycarbonylamino)carbamate
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phenyl N-(methylamino)carbamate
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phenyl N-(2-oxopropyl)carbamate
CID 18713777
phenyl N-(2-aminoacetyl)carbamate
CID 20596874
phenyl N-(propanoylcarbamoyl)carbamate
CID 564970
phenyl N-(propan-2-ylcarbamothioyl)carbamate
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phenyl acetate;hydroiodide
CID 172788123
phenyl N-(N-tert-butyl-C-phenylcarbonimidoyl)carbamate
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sodium;hydride;phenyl acetate
CID 159991718

Frequently Asked Questions

What is the IUPAC name of phenyl N-[(E)-3-(phenoxycarbonylamino)but-2-en-2-yl]carbamate?
The IUPAC name of phenyl N-[(E)-3-(phenoxycarbonylamino)but-2-en-2-yl]carbamate (CID 166171820) is phenyl N-[(E)-3-(phenoxycarbonylamino)but-2-en-2-yl]carbamate.
What is the SMILES notation for phenyl N-[(E)-3-(phenoxycarbonylamino)but-2-en-2-yl]carbamate?
The canonical SMILES for phenyl N-[(E)-3-(phenoxycarbonylamino)but-2-en-2-yl]carbamate is C/C(NC(=O)Oc1ccccc1)=C(/C)NC(=O)Oc1ccccc1.
What is the InChIKey of phenyl N-[(E)-3-(phenoxycarbonylamino)but-2-en-2-yl]carbamate?
The InChIKey is FTTUSUBQZGJBQS-BUHFOSPRSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-13(19-17(21)23-15-9-5-3-6-10-15)14(2)20-18(22)24-16-11-7-4-8-12-16/h3-12H,1-2H3,(H,19,21)(H,20,22)/b14-13+.
What are the key properties of phenyl N-[(E)-3-(phenoxycarbonylamino)but-2-en-2-yl]carbamate?
phenyl N-[(E)-3-(phenoxycarbonylamino)but-2-en-2-yl]carbamate has a molecular weight of 326.35 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[(E)-3-(phenoxycarbonylamino)but-2-en-2-yl]carbamate is sourced from PubChem (CID 166171820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).