3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoylamino)oxolane-3-carboxylic acid

C15H18N2O4 — CID 66407808

IUPAC3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoylamino)oxolane-3-carboxylic acid
SMILESO=C(NCC1Cc2ccccc21)NC1(C(=O)O)CCOC1
InChIInChI=1S/C15H18N2O4/c18-13(19)15(5-6-21-9-15)17-14(20)16-8-11-7-10-3-1-2-4-12(10)11/h1-4,11H,5-9H2,(H,18,19)(H2,16,17,20)
InChIKeyICKNWYHRPSAHHQ-UHFFFAOYSA-N
MW290.32 g/mol
LogP0.87
Rot. Bonds4

About 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoylamino)oxolane-3-carboxylic acid

3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoylamino)oxolane-3-carboxylic acid (PubChem CID 66407808) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoylamino)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoylamino)oxolane-3-carboxylic acid
PubChem CID66407808
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoylamino)oxolane-3-carboxylic acid
SMILESO=C(NCC1Cc2ccccc21)NC1(C(=O)O)CCOC1
InChIInChI=1S/C15H18N2O4/c18-13(19)15(5-6-21-9-15)17-14(20)16-8-11-7-10-3-1-2-4-12(10)11/h1-4,11H,5-9H2,(H,18,19)(H2,16,17,20)
InChIKeyICKNWYHRPSAHHQ-UHFFFAOYSA-N
XLogP0.87
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)oxane-4-carboxamide
CID 115294070
1-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 97108739
1-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
CID 115446922
3-(2,3-dihydro-1-benzofuran-3-ylcarbamoylamino)oxolane-3-carboxylic acid
CID 64892065
3-(pyridin-3-ylmethylcarbamoylamino)oxolane-3-carboxylic acid
CID 64890825
3-[[2-(2,3-dihydro-1H-indol-3-yl)acetyl]amino]oxolane-3-carboxylic acid
CID 80572841
1-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-3-[2-(1,4-oxazepan-4-yl)ethyl]urea
CID 99823466
1-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)cyclobutane-1-carboxamide
CID 81179569
3-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)oxolane-3-carboxylic acid
CID 64893712
4-(2-phenylethylcarbamoylamino)oxane-4-carboxylic acid
CID 115292784
3-(3,4-dihydro-2H-chromene-4-carbonylamino)oxolane-3-carboxylic acid
CID 64889234
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-[4-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-oxoethyl]phenyl]acetamide
CID 166214928

Frequently Asked Questions

What is the IUPAC name of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoylamino)oxolane-3-carboxylic acid?
The IUPAC name of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoylamino)oxolane-3-carboxylic acid (CID 66407808) is 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoylamino)oxolane-3-carboxylic acid.
What is the SMILES notation for 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoylamino)oxolane-3-carboxylic acid?
The canonical SMILES for 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoylamino)oxolane-3-carboxylic acid is O=C(NCC1Cc2ccccc21)NC1(C(=O)O)CCOC1.
What is the InChIKey of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoylamino)oxolane-3-carboxylic acid?
The InChIKey is ICKNWYHRPSAHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c18-13(19)15(5-6-21-9-15)17-14(20)16-8-11-7-10-3-1-2-4-12(10)11/h1-4,11H,5-9H2,(H,18,19)(H2,16,17,20).
What are the key properties of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoylamino)oxolane-3-carboxylic acid?
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoylamino)oxolane-3-carboxylic acid has a molecular weight of 290.32 g/mol, XLogP of 0.87, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoylamino)oxolane-3-carboxylic acid is sourced from PubChem (CID 66407808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).