4-[[(4-cyanooxane-4-carbonyl)amino]methyl]benzoic acid

C15H16N2O4 — CID 99038411

IUPAC4-[[(4-cyanooxane-4-carbonyl)amino]methyl]benzoic acid
SMILESN#CC1(C(=O)NCc2ccc(C(=O)O)cc2)CCOCC1
InChIInChI=1S/C15H16N2O4/c16-10-15(5-7-21-8-6-15)14(20)17-9-11-1-3-12(4-2-11)13(18)19/h1-4H,5-9H2,(H,17,20)(H,18,19)
InChIKeyYWCCHMBLRWQTSA-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.32
Rot. Bonds4

About 4-[[(4-cyanooxane-4-carbonyl)amino]methyl]benzoic acid

4-[[(4-cyanooxane-4-carbonyl)amino]methyl]benzoic acid (PubChem CID 99038411) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 4-[[(4-cyanooxane-4-carbonyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(4-cyanooxane-4-carbonyl)amino]methyl]benzoic acid
PubChem CID99038411
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name4-[[(4-cyanooxane-4-carbonyl)amino]methyl]benzoic acid
SMILESN#CC1(C(=O)NCc2ccc(C(=O)O)cc2)CCOCC1
InChIInChI=1S/C15H16N2O4/c16-10-15(5-7-21-8-6-15)14(20)17-9-11-1-3-12(4-2-11)13(18)19/h1-4H,5-9H2,(H,17,20)(H,18,19)
InChIKeyYWCCHMBLRWQTSA-UHFFFAOYSA-N
XLogP1.32
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyano-N-[(4-ethylphenyl)methyl]cyclopropane-1-carboxamide
CID 106899829
4-[[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]methyl]benzoic acid
CID 119128001
N-[(4-chlorophenyl)methyl]-1-cyanocyclopentane-1-carboxamide
CID 47121122
4-[[(4-ethyloxan-4-yl)amino]methyl]benzoic acid
CID 167827793
1-cyano-N-[(4-cyanophenyl)methyl]cyclohexane-1-carboxamide
CID 61461994
4-cyano-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]oxane-4-carboxamide
CID 79362624
4-[[[4-(3-methyl-1,2-oxazol-5-yl)oxane-4-carbonyl]amino]methyl]benzoic acid
CID 136556152
N-[4-[[(1-cyanocyclopentanecarbonyl)amino]methyl]phenyl]furan-2-carboxamide
CID 39856169
1-cyano-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]cyclopentane-1-carboxamide
CID 51246958
N-[(3-chloro-4-fluorophenyl)methyl]-1-cyanocyclopropane-1-carboxamide
CID 80591814
4-[2-[(4-aminooxane-4-carbonyl)amino]ethyl]benzoic acid
CID 115294524
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-cyanooxane-4-carbonyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(4-cyanooxane-4-carbonyl)amino]methyl]benzoic acid (CID 99038411) is 4-[[(4-cyanooxane-4-carbonyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(4-cyanooxane-4-carbonyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(4-cyanooxane-4-carbonyl)amino]methyl]benzoic acid is N#CC1(C(=O)NCc2ccc(C(=O)O)cc2)CCOCC1.
What is the InChIKey of 4-[[(4-cyanooxane-4-carbonyl)amino]methyl]benzoic acid?
The InChIKey is YWCCHMBLRWQTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c16-10-15(5-7-21-8-6-15)14(20)17-9-11-1-3-12(4-2-11)13(18)19/h1-4H,5-9H2,(H,17,20)(H,18,19).
What are the key properties of 4-[[(4-cyanooxane-4-carbonyl)amino]methyl]benzoic acid?
4-[[(4-cyanooxane-4-carbonyl)amino]methyl]benzoic acid has a molecular weight of 288.30 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-cyanooxane-4-carbonyl)amino]methyl]benzoic acid is sourced from PubChem (CID 99038411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).