3-[4-(oxane-2-carbonylamino)phenyl]propanoic acid

C15H19NO4 — CID 115339436

IUPAC3-[4-(oxane-2-carbonylamino)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NC(=O)C2CCCCO2)cc1
InChIInChI=1S/C15H19NO4/c17-14(18)9-6-11-4-7-12(8-5-11)16-15(19)13-3-1-2-10-20-13/h4-5,7-8,13H,1-3,6,9-10H2,(H,16,19)(H,17,18)
InChIKeyNBXCPHSVJHSCKP-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.21
Rot. Bonds5

About 3-[4-(oxane-2-carbonylamino)phenyl]propanoic acid

3-[4-(oxane-2-carbonylamino)phenyl]propanoic acid (PubChem CID 115339436) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-[4-(oxane-2-carbonylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(oxane-2-carbonylamino)phenyl]propanoic acid
PubChem CID115339436
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name3-[4-(oxane-2-carbonylamino)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NC(=O)C2CCCCO2)cc1
InChIInChI=1S/C15H19NO4/c17-14(18)9-6-11-4-7-12(8-5-11)16-15(19)13-3-1-2-10-20-13/h4-5,7-8,13H,1-3,6,9-10H2,(H,16,19)(H,17,18)
InChIKeyNBXCPHSVJHSCKP-UHFFFAOYSA-N
XLogP2.21
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(2-hydroxyethyl)phenyl]oxane-2-carboxamide
CID 62212827
N-[4-(aminomethyl)phenyl]oxane-2-carboxamide
CID 62214191
N-[4-(ethylaminomethyl)phenyl]oxane-2-carboxamide
CID 106910070
N-[4-(bromomethyl)phenyl]oxolane-2-carboxamide
CID 114310850
3-[4-(morpholine-2-carbonylamino)phenyl]propanoic acid
CID 115340051
N-[4-(2-amino-2-sulfanylideneethyl)phenyl]oxane-2-carboxamide
CID 62301919
N-[4-(4-aminobutyl)phenyl]oxolane-2-carboxamide
CID 82260089
N-[4-[2-(cyclopropylamino)-2-oxoethyl]phenyl]oxolane-2-carboxamide
CID 131950649
N-phenyloxolane-2-carboxamide
CID 3453643
N-(4-tert-butylphenyl)oxane-2-carboxamide
CID 110858471
3-[4-[(2-phenyloxane-3-carbonyl)amino]phenyl]propanoic acid
CID 119252582
3-[4-(oxane-2-carbonylamino)phenyl]prop-2-enoic acid
CID 76937453

Frequently Asked Questions

What is the IUPAC name of 3-[4-(oxane-2-carbonylamino)phenyl]propanoic acid?
The IUPAC name of 3-[4-(oxane-2-carbonylamino)phenyl]propanoic acid (CID 115339436) is 3-[4-(oxane-2-carbonylamino)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(oxane-2-carbonylamino)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(oxane-2-carbonylamino)phenyl]propanoic acid is O=C(O)CCc1ccc(NC(=O)C2CCCCO2)cc1.
What is the InChIKey of 3-[4-(oxane-2-carbonylamino)phenyl]propanoic acid?
The InChIKey is NBXCPHSVJHSCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c17-14(18)9-6-11-4-7-12(8-5-11)16-15(19)13-3-1-2-10-20-13/h4-5,7-8,13H,1-3,6,9-10H2,(H,16,19)(H,17,18).
What are the key properties of 3-[4-(oxane-2-carbonylamino)phenyl]propanoic acid?
3-[4-(oxane-2-carbonylamino)phenyl]propanoic acid has a molecular weight of 277.32 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(oxane-2-carbonylamino)phenyl]propanoic acid is sourced from PubChem (CID 115339436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).