3-(N-phenylmethoxycarbonylcarbamimidoyl)furo[2,3-b]pyridine-2-carboxylic acid

C17H13N3O5 — CID 140970969

IUPAC3-(N-phenylmethoxycarbonylcarbamimidoyl)furo[2,3-b]pyridine-2-carboxylic acid
SMILES[H]/N=C(\NC(=O)OCc1ccccc1)c1c(C(=O)O)oc2ncccc12
InChIInChI=1S/C17H13N3O5/c18-14(20-17(23)24-9-10-5-2-1-3-6-10)12-11-7-4-8-19-15(11)25-13(12)16(21)22/h1-8H,9H2,(H,21,22)(H2,18,20,23)
InChIKeySUCNCFARCJXLRO-UHFFFAOYSA-N
MW339.31 g/mol
LogP2.78
Rot. Bonds4

About 3-(N-phenylmethoxycarbonylcarbamimidoyl)furo[2,3-b]pyridine-2-carboxylic acid

3-(N-phenylmethoxycarbonylcarbamimidoyl)furo[2,3-b]pyridine-2-carboxylic acid (PubChem CID 140970969) has the molecular formula C17H13N3O5 and a molecular weight of 339.31 g/mol. Its IUPAC name is 3-(N-phenylmethoxycarbonylcarbamimidoyl)furo[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(N-phenylmethoxycarbonylcarbamimidoyl)furo[2,3-b]pyridine-2-carboxylic acid
PubChem CID140970969
Molecular FormulaC17H13N3O5
Molecular Weight339.31 g/mol
Exact Mass339.09
IUPAC Name3-(N-phenylmethoxycarbonylcarbamimidoyl)furo[2,3-b]pyridine-2-carboxylic acid
SMILES[H]/N=C(\NC(=O)OCc1ccccc1)c1c(C(=O)O)oc2ncccc12
InChIInChI=1S/C17H13N3O5/c18-14(20-17(23)24-9-10-5-2-1-3-6-10)12-11-7-4-8-19-15(11)25-13(12)16(21)22/h1-8H,9H2,(H,21,22)(H2,18,20,23)
InChIKeySUCNCFARCJXLRO-UHFFFAOYSA-N
XLogP2.78
TPSA125.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

benzyl N-(2-benzofuran-5-carboximidoyl)carbamate
CID 140970983
benzyl N-(C-methoxycarbonimidoyl)carbamate
CID 139267837
2-[6-(N-phenylmethoxycarbonylcarbamimidoyl)naphthalen-2-yl]oxyacetic acid
CID 139662112
benzyl N-carbamothioylcarbamate
CID 23366039
2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]pyridine-3-carboxylic acid
CID 171856017
benzyl N-[3-(3-amino-2-pyridinyl)prop-2-enyl]carbamate
CID 169471041
benzyl N-[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]carbamate
CID 173007580
benzyl N-(2-methyl-3-pyridinyl)carbamate
CID 10514300
benzyl N-(5-chloroquinolin-8-yl)carbamate
CID 130156860
benzyl N-[4-[[[(2S)-azetidine-2-carbonyl]amino]methyl]benzenecarboximidoyl]carbamate;hydrochloride
CID 156750733
2-(phenylmethoxycarbonylamino)prop-2-enoic acid
CID 4674477
dibenzyl 2-(phenylmethoxycarbonylamino)propanedioate
CID 10873729

Frequently Asked Questions

What is the IUPAC name of 3-(N-phenylmethoxycarbonylcarbamimidoyl)furo[2,3-b]pyridine-2-carboxylic acid?
The IUPAC name of 3-(N-phenylmethoxycarbonylcarbamimidoyl)furo[2,3-b]pyridine-2-carboxylic acid (CID 140970969) is 3-(N-phenylmethoxycarbonylcarbamimidoyl)furo[2,3-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-(N-phenylmethoxycarbonylcarbamimidoyl)furo[2,3-b]pyridine-2-carboxylic acid?
The canonical SMILES for 3-(N-phenylmethoxycarbonylcarbamimidoyl)furo[2,3-b]pyridine-2-carboxylic acid is [H]/N=C(\NC(=O)OCc1ccccc1)c1c(C(=O)O)oc2ncccc12.
What is the InChIKey of 3-(N-phenylmethoxycarbonylcarbamimidoyl)furo[2,3-b]pyridine-2-carboxylic acid?
The InChIKey is SUCNCFARCJXLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O5/c18-14(20-17(23)24-9-10-5-2-1-3-6-10)12-11-7-4-8-19-15(11)25-13(12)16(21)22/h1-8H,9H2,(H,21,22)(H2,18,20,23).
What are the key properties of 3-(N-phenylmethoxycarbonylcarbamimidoyl)furo[2,3-b]pyridine-2-carboxylic acid?
3-(N-phenylmethoxycarbonylcarbamimidoyl)furo[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 339.31 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-phenylmethoxycarbonylcarbamimidoyl)furo[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 140970969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).