3-[4-(cyclohexanecarbonyloxy)phenyl]-2-(oxaloamino)propanoic acid

C18H21NO7 — CID 56681515

IUPAC3-[4-(cyclohexanecarbonyloxy)phenyl]-2-(oxaloamino)propanoic acid
SMILESO=C(O)C(=O)NC(Cc1ccc(OC(=O)C2CCCCC2)cc1)C(=O)O
InChIInChI=1S/C18H21NO7/c20-15(17(23)24)19-14(16(21)22)10-11-6-8-13(9-7-11)26-18(25)12-4-2-1-3-5-12/h6-9,12,14H,1-5,10H2,(H,19,20)(H,21,22)(H,23,24)
InChIKeyONJCVYLQMIQGJV-UHFFFAOYSA-N
MW363.37 g/mol
LogP1.37
Rot. Bonds6

About 3-[4-(cyclohexanecarbonyloxy)phenyl]-2-(oxaloamino)propanoic acid

3-[4-(cyclohexanecarbonyloxy)phenyl]-2-(oxaloamino)propanoic acid (PubChem CID 56681515) has the molecular formula C18H21NO7 and a molecular weight of 363.37 g/mol. Its IUPAC name is 3-[4-(cyclohexanecarbonyloxy)phenyl]-2-(oxaloamino)propanoic acid.

Molecular Properties

Compound Name3-[4-(cyclohexanecarbonyloxy)phenyl]-2-(oxaloamino)propanoic acid
PubChem CID56681515
Molecular FormulaC18H21NO7
Molecular Weight363.37 g/mol
Exact Mass363.13
IUPAC Name3-[4-(cyclohexanecarbonyloxy)phenyl]-2-(oxaloamino)propanoic acid
SMILESO=C(O)C(=O)NC(Cc1ccc(OC(=O)C2CCCCC2)cc1)C(=O)O
InChIInChI=1S/C18H21NO7/c20-15(17(23)24)19-14(16(21)22)10-11-6-8-13(9-7-11)26-18(25)12-4-2-1-3-5-12/h6-9,12,14H,1-5,10H2,(H,19,20)(H,21,22)(H,23,24)
InChIKeyONJCVYLQMIQGJV-UHFFFAOYSA-N
XLogP1.37
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(cyclohexanecarbonylamino)-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 142014823
(2R)-3-[4-(2-chlorobenzoyl)oxyphenyl]-2-(oxaloamino)propanoic acid
CID 45376260
(2S)-2-acetamido-3-[4-(cyclohexylcarbamoyloxy)phenyl]propanoic acid
CID 89387929
2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid
CID 120512134
[4-[4-(cyclohexanecarbonyloxy)phenyl]phenyl] cyclohexanecarboxylate
CID 122549311
(4-phenylphenyl) cyclopentanecarboxylate
CID 1234522
[4-[2-[4-(phenoxymethoxy)phenyl]ethyl]phenyl] cyclohexanecarboxylate
CID 20724203
[4-(2-aminopropyl)phenyl] cyclopropanecarboxylate
CID 170864830
3-[4-(2,1,3-benzoxadiazol-5-ylmethoxy)phenyl]-2-(oxaloamino)propanoic acid
CID 75112798
(2R)-3-[4-(3,5-dimethylphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid
CID 45377462
(2R)-3-(4-butylsulfonyloxyphenyl)-2-(oxaloamino)propanoic acid
CID 45376645
(2S)-2-(cyclopentanecarbonylamino)-3-(4-nitrophenyl)propanoic acid
CID 163717216

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclohexanecarbonyloxy)phenyl]-2-(oxaloamino)propanoic acid?
The IUPAC name of 3-[4-(cyclohexanecarbonyloxy)phenyl]-2-(oxaloamino)propanoic acid (CID 56681515) is 3-[4-(cyclohexanecarbonyloxy)phenyl]-2-(oxaloamino)propanoic acid.
What is the SMILES notation for 3-[4-(cyclohexanecarbonyloxy)phenyl]-2-(oxaloamino)propanoic acid?
The canonical SMILES for 3-[4-(cyclohexanecarbonyloxy)phenyl]-2-(oxaloamino)propanoic acid is O=C(O)C(=O)NC(Cc1ccc(OC(=O)C2CCCCC2)cc1)C(=O)O.
What is the InChIKey of 3-[4-(cyclohexanecarbonyloxy)phenyl]-2-(oxaloamino)propanoic acid?
The InChIKey is ONJCVYLQMIQGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO7/c20-15(17(23)24)19-14(16(21)22)10-11-6-8-13(9-7-11)26-18(25)12-4-2-1-3-5-12/h6-9,12,14H,1-5,10H2,(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 3-[4-(cyclohexanecarbonyloxy)phenyl]-2-(oxaloamino)propanoic acid?
3-[4-(cyclohexanecarbonyloxy)phenyl]-2-(oxaloamino)propanoic acid has a molecular weight of 363.37 g/mol, XLogP of 1.37, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclohexanecarbonyloxy)phenyl]-2-(oxaloamino)propanoic acid is sourced from PubChem (CID 56681515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).