methyl 5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]pyridine-2-carboxylate

C18H18N2O4 — CID 169472039

IUPACmethyl 5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(C=CCNC(=O)OCc2ccccc2)cn1
InChIInChI=1S/C18H18N2O4/c1-23-17(21)16-10-9-14(12-20-16)8-5-11-19-18(22)24-13-15-6-3-2-4-7-15/h2-10,12H,11,13H2,1H3,(H,19,22)
InChIKeyKCHWQISHJNSCIL-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.81
Rot. Bonds6

About methyl 5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]pyridine-2-carboxylate

methyl 5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]pyridine-2-carboxylate (PubChem CID 169472039) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is methyl 5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]pyridine-2-carboxylate
PubChem CID169472039
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Namemethyl 5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(C=CCNC(=O)OCc2ccccc2)cn1
InChIInChI=1S/C18H18N2O4/c1-23-17(21)16-10-9-14(12-20-16)8-5-11-19-18(22)24-13-15-6-3-2-4-7-15/h2-10,12H,11,13H2,1H3,(H,19,22)
InChIKeyKCHWQISHJNSCIL-UHFFFAOYSA-N
XLogP2.81
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-2-pyridinyl]acetic acid
CID 169472043
benzyl N-[4-(6-acetyl-3-pyridinyl)but-3-enyl]carbamate
CID 170494132
benzyl N-(3-pyrimidin-5-ylprop-2-enyl)carbamate
CID 169470986
benzyl N-[3-[4-(methylamino)phenyl]prop-2-enyl]carbamate
CID 169471327
benzyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169471202
benzyl N-[3-(4-ethenylphenyl)prop-2-enyl]carbamate
CID 169471136
benzyl N-[3-(5-methyl-2-pyridinyl)prop-2-enyl]carbamate
CID 169471077
benzyl N-[3-[4-(carbamothioylamino)phenyl]prop-2-enyl]carbamate
CID 169471954
methyl 5-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyrimidine-2-carboxylate
CID 170494391
benzyl N-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enyl]carbamate
CID 169472836
benzyl N-[3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate
CID 169472177
benzyl N-[3-(4-butylphenyl)prop-2-enyl]carbamate
CID 169471837

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]pyridine-2-carboxylate (CID 169472039) is methyl 5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]pyridine-2-carboxylate is COC(=O)c1ccc(C=CCNC(=O)OCc2ccccc2)cn1.
What is the InChIKey of methyl 5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]pyridine-2-carboxylate?
The InChIKey is KCHWQISHJNSCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-23-17(21)16-10-9-14(12-20-16)8-5-11-19-18(22)24-13-15-6-3-2-4-7-15/h2-10,12H,11,13H2,1H3,(H,19,22).
What are the key properties of methyl 5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]pyridine-2-carboxylate?
methyl 5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]pyridine-2-carboxylate has a molecular weight of 326.35 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]pyridine-2-carboxylate is sourced from PubChem (CID 169472039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).