3-[4-(1,4-oxazepane-4-carbonylamino)phenyl]prop-2-enoic acid

C15H18N2O4 — CID 76979174

IUPAC3-[4-(1,4-oxazepane-4-carbonylamino)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(NC(=O)N2CCCOCC2)cc1
InChIInChI=1S/C15H18N2O4/c18-14(19)7-4-12-2-5-13(6-3-12)16-15(20)17-8-1-10-21-11-9-17/h2-7H,1,8-11H2,(H,16,20)(H,18,19)
InChIKeyFYQCASOCNKWZLS-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.04
Rot. Bonds3

About 3-[4-(1,4-oxazepane-4-carbonylamino)phenyl]prop-2-enoic acid

3-[4-(1,4-oxazepane-4-carbonylamino)phenyl]prop-2-enoic acid (PubChem CID 76979174) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-[4-(1,4-oxazepane-4-carbonylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(1,4-oxazepane-4-carbonylamino)phenyl]prop-2-enoic acid
PubChem CID76979174
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name3-[4-(1,4-oxazepane-4-carbonylamino)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(NC(=O)N2CCCOCC2)cc1
InChIInChI=1S/C15H18N2O4/c18-14(19)7-4-12-2-5-13(6-3-12)16-15(20)17-8-1-10-21-11-9-17/h2-7H,1,8-11H2,(H,16,20)(H,18,19)
InChIKeyFYQCASOCNKWZLS-UHFFFAOYSA-N
XLogP2.04
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-(morpholine-4-carbonylamino)phenyl]prop-2-enoic acid
CID 115277723
2-chloro-4-(1,4-oxazepane-4-carbonylamino)benzoic acid
CID 62968868
3-[3-(1,4-oxazepane-4-carbonyl)phenyl]prop-2-enoic acid
CID 76979165
(E)-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enoic acid
CID 29017799
N-(4-pyrrolidin-3-ylphenyl)morpholine-4-carboxamide;hydrochloride
CID 67239714
N-(4-cyanophenyl)morpholine-4-carboxamide
CID 4984315
N-[4-(methylcarbamoyl)phenyl]morpholine-4-carboxamide
CID 47033018
N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)morpholine-4-carboxamide
CID 69182135
N-[3-(morpholine-4-carbonylamino)phenyl]morpholine-4-carboxamide
CID 171576986
3-[2-fluoro-4-(piperidine-1-carbonylamino)phenyl]prop-2-enoic acid
CID 79156921
2-(azocan-1-yl)-2-[4-(morpholine-4-carbonylamino)phenyl]acetic acid
CID 72863317
4-(pyrrolidine-1-carbonylamino)benzoic acid
CID 39732858

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,4-oxazepane-4-carbonylamino)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(1,4-oxazepane-4-carbonylamino)phenyl]prop-2-enoic acid (CID 76979174) is 3-[4-(1,4-oxazepane-4-carbonylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(1,4-oxazepane-4-carbonylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(1,4-oxazepane-4-carbonylamino)phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(NC(=O)N2CCCOCC2)cc1.
What is the InChIKey of 3-[4-(1,4-oxazepane-4-carbonylamino)phenyl]prop-2-enoic acid?
The InChIKey is FYQCASOCNKWZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c18-14(19)7-4-12-2-5-13(6-3-12)16-15(20)17-8-1-10-21-11-9-17/h2-7H,1,8-11H2,(H,16,20)(H,18,19).
What are the key properties of 3-[4-(1,4-oxazepane-4-carbonylamino)phenyl]prop-2-enoic acid?
3-[4-(1,4-oxazepane-4-carbonylamino)phenyl]prop-2-enoic acid has a molecular weight of 290.32 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,4-oxazepane-4-carbonylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76979174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).