3-[[5-(aminomethyl)oxolane-2-carbonyl]amino]-4-bromobenzoic acid

C13H15BrN2O4 — CID 107813397

IUPAC3-[[5-(aminomethyl)oxolane-2-carbonyl]amino]-4-bromobenzoic acid
SMILESNCC1CCC(C(=O)Nc2cc(C(=O)O)ccc2Br)O1
InChIInChI=1S/C13H15BrN2O4/c14-9-3-1-7(13(18)19)5-10(9)16-12(17)11-4-2-8(6-15)20-11/h1,3,5,8,11H,2,4,6,15H2,(H,16,17)(H,18,19)
InChIKeyJGXKFEWTAOURKG-UHFFFAOYSA-N
MW343.18 g/mol
LogP1.59
Rot. Bonds4

About 3-[[5-(aminomethyl)oxolane-2-carbonyl]amino]-4-bromobenzoic acid

3-[[5-(aminomethyl)oxolane-2-carbonyl]amino]-4-bromobenzoic acid (PubChem CID 107813397) has the molecular formula C13H15BrN2O4 and a molecular weight of 343.18 g/mol. Its IUPAC name is 3-[[5-(aminomethyl)oxolane-2-carbonyl]amino]-4-bromobenzoic acid.

Molecular Properties

Compound Name3-[[5-(aminomethyl)oxolane-2-carbonyl]amino]-4-bromobenzoic acid
PubChem CID107813397
Molecular FormulaC13H15BrN2O4
Molecular Weight343.18 g/mol
Exact Mass342.02
IUPAC Name3-[[5-(aminomethyl)oxolane-2-carbonyl]amino]-4-bromobenzoic acid
SMILESNCC1CCC(C(=O)Nc2cc(C(=O)O)ccc2Br)O1
InChIInChI=1S/C13H15BrN2O4/c14-9-3-1-7(13(18)19)5-10(9)16-12(17)11-4-2-8(6-15)20-11/h1,3,5,8,11H,2,4,6,15H2,(H,16,17)(H,18,19)
InChIKeyJGXKFEWTAOURKG-UHFFFAOYSA-N
XLogP1.59
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-3-[(5-methyloxolane-2-carbonyl)amino]benzoic acid
CID 107812525
(2S,5R)-5-(aminomethyl)-N-(4-bromo-2-fluorophenyl)oxolane-2-carboxamide
CID 120782948
(2S,5R)-5-(aminomethyl)-N-(4-bromo-3-fluorophenyl)oxolane-2-carboxamide
CID 120785826
(2S,5R)-5-(aminomethyl)-N-[5-(dimethylcarbamoyl)-2-methylphenyl]oxolane-2-carboxamide
CID 120787020
(2S,5R)-5-(aminomethyl)-N-(5-carbamoyl-2-pyrrolidin-1-ylphenyl)oxolane-2-carboxamide
CID 120784950
(2S,5R)-5-(aminomethyl)-N-(2-hydroxyphenyl)oxolane-2-carboxamide
CID 120801756
4-bromo-3-(cyclobutanecarbonylamino)benzoic acid
CID 107812424
(2S,5R)-5-(aminomethyl)-N-(2,4,5-trifluorophenyl)oxolane-2-carboxamide;hydrochloride
CID 120786075
(2S,5R)-5-(aminomethyl)-N-phenyloxolane-2-carboxamide;hydrochloride
CID 120782639
(2S,5R)-5-(aminomethyl)-N-[2-[(4-tert-butylbenzoyl)amino]phenyl]oxolane-2-carboxamide;hydrochloride
CID 120786305
(2S,5R)-5-(aminomethyl)-N-(2,4-difluorophenyl)oxolane-2-carboxamide;hydrochloride
CID 120782929
(2S,5R)-5-(aminomethyl)-N-[2-methyl-4-(4-methylpiperidine-1-carbonyl)phenyl]oxolane-2-carboxamide
CID 120786380

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(aminomethyl)oxolane-2-carbonyl]amino]-4-bromobenzoic acid?
The IUPAC name of 3-[[5-(aminomethyl)oxolane-2-carbonyl]amino]-4-bromobenzoic acid (CID 107813397) is 3-[[5-(aminomethyl)oxolane-2-carbonyl]amino]-4-bromobenzoic acid.
What is the SMILES notation for 3-[[5-(aminomethyl)oxolane-2-carbonyl]amino]-4-bromobenzoic acid?
The canonical SMILES for 3-[[5-(aminomethyl)oxolane-2-carbonyl]amino]-4-bromobenzoic acid is NCC1CCC(C(=O)Nc2cc(C(=O)O)ccc2Br)O1.
What is the InChIKey of 3-[[5-(aminomethyl)oxolane-2-carbonyl]amino]-4-bromobenzoic acid?
The InChIKey is JGXKFEWTAOURKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O4/c14-9-3-1-7(13(18)19)5-10(9)16-12(17)11-4-2-8(6-15)20-11/h1,3,5,8,11H,2,4,6,15H2,(H,16,17)(H,18,19).
What are the key properties of 3-[[5-(aminomethyl)oxolane-2-carbonyl]amino]-4-bromobenzoic acid?
3-[[5-(aminomethyl)oxolane-2-carbonyl]amino]-4-bromobenzoic acid has a molecular weight of 343.18 g/mol, XLogP of 1.59, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(aminomethyl)oxolane-2-carbonyl]amino]-4-bromobenzoic acid is sourced from PubChem (CID 107813397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).