ethyl 5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-3-carboxylate

C20H20N2O4 — CID 170463191

IUPACethyl 5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(C#CCCNC(=O)OCc2ccccc2)c1
InChIInChI=1S/C20H20N2O4/c1-2-25-19(23)18-12-17(13-21-14-18)10-6-7-11-22-20(24)26-15-16-8-4-3-5-9-16/h3-5,8-9,12-14H,2,7,11,15H2,1H3,(H,22,24)
InChIKeyYUOIKXYYQJGNCC-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.93
Rot. Bonds6

About ethyl 5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-3-carboxylate

ethyl 5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-3-carboxylate (PubChem CID 170463191) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is ethyl 5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-3-carboxylate
PubChem CID170463191
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Nameethyl 5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(C#CCCNC(=O)OCc2ccccc2)c1
InChIInChI=1S/C20H20N2O4/c1-2-25-19(23)18-12-17(13-21-14-18)10-6-7-11-22-20(24)26-15-16-8-4-3-5-9-16/h3-5,8-9,12-14H,2,7,11,15H2,1H3,(H,22,24)
InChIKeyYUOIKXYYQJGNCC-UHFFFAOYSA-N
XLogP2.93
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-(5-hydroxy-3-pyridinyl)but-3-ynyl]carbamate
CID 170462020
benzyl N-(4-pyridin-3-ylbut-3-ynyl)carbamate
CID 170461928
benzyl N-[4-(6-chloro-5-methyl-3-pyridinyl)but-3-ynyl]carbamate
CID 170462217
benzyl N-[4-(2-methyl-4-pyridinyl)but-3-ynyl]carbamate
CID 170462011
benzyl N-[4-(3-ethoxyphenyl)but-3-ynyl]carbamate
CID 170462454
tert-butyl 3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoate
CID 170463464
benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-ynyl]carbamate
CID 170461957
benzyl N-[4-(4-benzylphenyl)but-3-ynyl]carbamate
CID 170463685
benzyl N-[4-(6-chloro-5-nitro-3-pyridinyl)but-3-ynyl]carbamate
CID 170462887
benzyl N-[4-(4-bromophenyl)but-3-ynyl]carbamate
CID 170463568
benzyl N-[4-(3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate
CID 170462388
benzyl N-[4-(5-methyl-1H-pyrazol-4-yl)but-3-ynyl]carbamate
CID 170461917

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-3-carboxylate (CID 170463191) is ethyl 5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-3-carboxylate is CCOC(=O)c1cncc(C#CCCNC(=O)OCc2ccccc2)c1.
What is the InChIKey of ethyl 5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-3-carboxylate?
The InChIKey is YUOIKXYYQJGNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-2-25-19(23)18-12-17(13-21-14-18)10-6-7-11-22-20(24)26-15-16-8-4-3-5-9-16/h3-5,8-9,12-14H,2,7,11,15H2,1H3,(H,22,24).
What are the key properties of ethyl 5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-3-carboxylate?
ethyl 5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-3-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-3-carboxylate is sourced from PubChem (CID 170463191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).