4-[[4-(hydroxymethyl)benzoyl]amino]-3-methyloxolane-3-carboxylic acid

C14H17NO5 — CID 66250277

IUPAC4-[[4-(hydroxymethyl)benzoyl]amino]-3-methyloxolane-3-carboxylic acid
SMILESCC1(C(=O)O)COCC1NC(=O)c1ccc(CO)cc1
InChIInChI=1S/C14H17NO5/c1-14(13(18)19)8-20-7-11(14)15-12(17)10-4-2-9(6-16)3-5-10/h2-5,11,16H,6-8H2,1H3,(H,15,17)(H,18,19)
InChIKeyONDNDXSZUKHCRL-UHFFFAOYSA-N
MW279.29 g/mol
LogP0.40
Rot. Bonds4

About 4-[[4-(hydroxymethyl)benzoyl]amino]-3-methyloxolane-3-carboxylic acid

4-[[4-(hydroxymethyl)benzoyl]amino]-3-methyloxolane-3-carboxylic acid (PubChem CID 66250277) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 4-[[4-(hydroxymethyl)benzoyl]amino]-3-methyloxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(hydroxymethyl)benzoyl]amino]-3-methyloxolane-3-carboxylic acid
PubChem CID66250277
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name4-[[4-(hydroxymethyl)benzoyl]amino]-3-methyloxolane-3-carboxylic acid
SMILESCC1(C(=O)O)COCC1NC(=O)c1ccc(CO)cc1
InChIInChI=1S/C14H17NO5/c1-14(13(18)19)8-20-7-11(14)15-12(17)10-4-2-9(6-16)3-5-10/h2-5,11,16H,6-8H2,1H3,(H,15,17)(H,18,19)
InChIKeyONDNDXSZUKHCRL-UHFFFAOYSA-N
XLogP0.40
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(hydroxymethyl)benzoyl]amino]-3-methyloxolane-3-carboxylic acid?
The IUPAC name of 4-[[4-(hydroxymethyl)benzoyl]amino]-3-methyloxolane-3-carboxylic acid (CID 66250277) is 4-[[4-(hydroxymethyl)benzoyl]amino]-3-methyloxolane-3-carboxylic acid.
What is the SMILES notation for 4-[[4-(hydroxymethyl)benzoyl]amino]-3-methyloxolane-3-carboxylic acid?
The canonical SMILES for 4-[[4-(hydroxymethyl)benzoyl]amino]-3-methyloxolane-3-carboxylic acid is CC1(C(=O)O)COCC1NC(=O)c1ccc(CO)cc1.
What is the InChIKey of 4-[[4-(hydroxymethyl)benzoyl]amino]-3-methyloxolane-3-carboxylic acid?
The InChIKey is ONDNDXSZUKHCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-14(13(18)19)8-20-7-11(14)15-12(17)10-4-2-9(6-16)3-5-10/h2-5,11,16H,6-8H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 4-[[4-(hydroxymethyl)benzoyl]amino]-3-methyloxolane-3-carboxylic acid?
4-[[4-(hydroxymethyl)benzoyl]amino]-3-methyloxolane-3-carboxylic acid has a molecular weight of 279.29 g/mol, XLogP of 0.40, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(hydroxymethyl)benzoyl]amino]-3-methyloxolane-3-carboxylic acid is sourced from PubChem (CID 66250277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).