4-(cyclohexyloxycarbonylamino)-2-ethoxycarbonyloxybenzoic acid

C17H21NO7 — CID 139741080

IUPAC4-(cyclohexyloxycarbonylamino)-2-ethoxycarbonyloxybenzoic acid
SMILESCCOC(=O)Oc1cc(NC(=O)OC2CCCCC2)ccc1C(=O)O
InChIInChI=1S/C17H21NO7/c1-2-23-17(22)25-14-10-11(8-9-13(14)15(19)20)18-16(21)24-12-6-4-3-5-7-12/h8-10,12H,2-7H2,1H3,(H,18,21)(H,19,20)
InChIKeyNOBOPRBIQWUIGD-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.80
Rot. Bonds5

About 4-(cyclohexyloxycarbonylamino)-2-ethoxycarbonyloxybenzoic acid

4-(cyclohexyloxycarbonylamino)-2-ethoxycarbonyloxybenzoic acid (PubChem CID 139741080) has the molecular formula C17H21NO7 and a molecular weight of 351.36 g/mol. Its IUPAC name is 4-(cyclohexyloxycarbonylamino)-2-ethoxycarbonyloxybenzoic acid.

Molecular Properties

Compound Name4-(cyclohexyloxycarbonylamino)-2-ethoxycarbonyloxybenzoic acid
PubChem CID139741080
Molecular FormulaC17H21NO7
Molecular Weight351.36 g/mol
Exact Mass351.13
IUPAC Name4-(cyclohexyloxycarbonylamino)-2-ethoxycarbonyloxybenzoic acid
SMILESCCOC(=O)Oc1cc(NC(=O)OC2CCCCC2)ccc1C(=O)O
InChIInChI=1S/C17H21NO7/c1-2-23-17(22)25-14-10-11(8-9-13(14)15(19)20)18-16(21)24-12-6-4-3-5-7-12/h8-10,12H,2-7H2,1H3,(H,18,21)(H,19,20)
InChIKeyNOBOPRBIQWUIGD-UHFFFAOYSA-N
XLogP3.80
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(pentoxycarbonylamino)-2-pentoxycarbonyloxybenzoic acid
CID 139741099
methyl 4-(cyclohexyloxycarbonylamino)-2-hydroxybenzoate
CID 139715310
cyclopentyl N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]carbamate
CID 58707781
cyclopentyl N-(3,4-dichlorophenyl)carbamate
CID 5110802
4-(cycloheptylamino)-2-methoxybenzoic acid
CID 107209609
4-(bicyclo[4.1.0]heptane-7-carbonylamino)-2-methoxybenzoic acid
CID 107208684
cyclopentyl N-[3-(aminomethyl)phenyl]carbamate
CID 43309315
4-[(2-ethoxybenzoyl)amino]-2-(2-ethoxybenzoyl)oxybenzoic acid
CID 110178303
cyclobutyl N-(4-aminophenyl)carbamate
CID 62139706
(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-5-cyclohexyloxycarbonyloxyhexanoic acid
CID 66948295
4-[(4-tert-butylcyclohexyl)oxycarbonylamino]benzoic acid;4-(cyclohexyloxycarbonylamino)benzoic acid;ethane;4-[(2-ethylcyclohexyl)oxycarbonylamino]benzoic acid
CID 159216606
N-(3-cyclopropyloxy-4-ethylphenyl)acetamide
CID 59026368

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexyloxycarbonylamino)-2-ethoxycarbonyloxybenzoic acid?
The IUPAC name of 4-(cyclohexyloxycarbonylamino)-2-ethoxycarbonyloxybenzoic acid (CID 139741080) is 4-(cyclohexyloxycarbonylamino)-2-ethoxycarbonyloxybenzoic acid.
What is the SMILES notation for 4-(cyclohexyloxycarbonylamino)-2-ethoxycarbonyloxybenzoic acid?
The canonical SMILES for 4-(cyclohexyloxycarbonylamino)-2-ethoxycarbonyloxybenzoic acid is CCOC(=O)Oc1cc(NC(=O)OC2CCCCC2)ccc1C(=O)O.
What is the InChIKey of 4-(cyclohexyloxycarbonylamino)-2-ethoxycarbonyloxybenzoic acid?
The InChIKey is NOBOPRBIQWUIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO7/c1-2-23-17(22)25-14-10-11(8-9-13(14)15(19)20)18-16(21)24-12-6-4-3-5-7-12/h8-10,12H,2-7H2,1H3,(H,18,21)(H,19,20).
What are the key properties of 4-(cyclohexyloxycarbonylamino)-2-ethoxycarbonyloxybenzoic acid?
4-(cyclohexyloxycarbonylamino)-2-ethoxycarbonyloxybenzoic acid has a molecular weight of 351.36 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexyloxycarbonylamino)-2-ethoxycarbonyloxybenzoic acid is sourced from PubChem (CID 139741080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).