5-bromo-2-(phenylmethoxycarbonylaminomethyl)furan-3-carboxylic acid

C14H12BrNO5 — CID 167734905

IUPAC5-bromo-2-(phenylmethoxycarbonylaminomethyl)furan-3-carboxylic acid
SMILESO=C(NCc1oc(Br)cc1C(=O)O)OCc1ccccc1
InChIInChI=1S/C14H12BrNO5/c15-12-6-10(13(17)18)11(21-12)7-16-14(19)20-8-9-4-2-1-3-5-9/h1-6H,7-8H2,(H,16,19)(H,17,18)
InChIKeyBURVFNKNZMTREZ-UHFFFAOYSA-N
MW354.16 g/mol
LogP3.17
Rot. Bonds5

About 5-bromo-2-(phenylmethoxycarbonylaminomethyl)furan-3-carboxylic acid

5-bromo-2-(phenylmethoxycarbonylaminomethyl)furan-3-carboxylic acid (PubChem CID 167734905) has the molecular formula C14H12BrNO5 and a molecular weight of 354.16 g/mol. Its IUPAC name is 5-bromo-2-(phenylmethoxycarbonylaminomethyl)furan-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-(phenylmethoxycarbonylaminomethyl)furan-3-carboxylic acid
PubChem CID167734905
Molecular FormulaC14H12BrNO5
Molecular Weight354.16 g/mol
Exact Mass352.99
IUPAC Name5-bromo-2-(phenylmethoxycarbonylaminomethyl)furan-3-carboxylic acid
SMILESO=C(NCc1oc(Br)cc1C(=O)O)OCc1ccccc1
InChIInChI=1S/C14H12BrNO5/c15-12-6-10(13(17)18)11(21-12)7-16-14(19)20-8-9-4-2-1-3-5-9/h1-6H,7-8H2,(H,16,19)(H,17,18)
InChIKeyBURVFNKNZMTREZ-UHFFFAOYSA-N
XLogP3.17
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.16
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-(furan-2-ylmethyl)carbamate
CID 10220238
4-(phenylmethoxycarbonylaminomethyl)benzoic acid
CID 1479997
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
benzyl N-[[6-(phenylmethoxycarbonylaminomethyl)-1,2,4,5-tetrazin-3-yl]methyl]carbamate
CID 71477342
benzyl N-[2-[(5-bromofuran-2-carbonyl)amino]ethyl]carbamate
CID 108571926
3-(phenylmethoxycarbonylaminomethyl)-1,2-oxazole-5-carboxylic acid
CID 167722476
benzyl N-[(4-methyl-1,3-oxazol-5-yl)methyl]carbamate
CID 23532304
5-bromo-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid
CID 171857060
(4-fluorophenyl)methyl N-benzylcarbamate
CID 11334433
benzyl N-(cyclopropylmethyl)carbamate
CID 53419264
benzyl N-[2-(methylamino)ethyl]carbamate
CID 10822258
benzyl N-[[(4S,5R)-5-methyl-4-(methylcarbamoyl)-4,5-dihydro-1,3-oxazol-2-yl]methyl]carbamate
CID 134984638

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(phenylmethoxycarbonylaminomethyl)furan-3-carboxylic acid?
The IUPAC name of 5-bromo-2-(phenylmethoxycarbonylaminomethyl)furan-3-carboxylic acid (CID 167734905) is 5-bromo-2-(phenylmethoxycarbonylaminomethyl)furan-3-carboxylic acid.
What is the SMILES notation for 5-bromo-2-(phenylmethoxycarbonylaminomethyl)furan-3-carboxylic acid?
The canonical SMILES for 5-bromo-2-(phenylmethoxycarbonylaminomethyl)furan-3-carboxylic acid is O=C(NCc1oc(Br)cc1C(=O)O)OCc1ccccc1.
What is the InChIKey of 5-bromo-2-(phenylmethoxycarbonylaminomethyl)furan-3-carboxylic acid?
The InChIKey is BURVFNKNZMTREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO5/c15-12-6-10(13(17)18)11(21-12)7-16-14(19)20-8-9-4-2-1-3-5-9/h1-6H,7-8H2,(H,16,19)(H,17,18).
What are the key properties of 5-bromo-2-(phenylmethoxycarbonylaminomethyl)furan-3-carboxylic acid?
5-bromo-2-(phenylmethoxycarbonylaminomethyl)furan-3-carboxylic acid has a molecular weight of 354.16 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(phenylmethoxycarbonylaminomethyl)furan-3-carboxylic acid is sourced from PubChem (CID 167734905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).