4-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylcarbamoylamino)butanoic acid

C17H22N2O5 — CID 122075122

IUPAC4-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylcarbamoylamino)butanoic acid
SMILESO=C(O)CCCNC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2
InChIInChI=1S/C17H22N2O5/c20-15(21)5-4-10-18-16(22)19-12-6-7-13-14(11-12)24-17(23-13)8-2-1-3-9-17/h6-7,11H,1-5,8-10H2,(H,20,21)(H2,18,19,22)
InChIKeyCFOFUHKNHARJAI-UHFFFAOYSA-N
MW334.37 g/mol
LogP3.10
Rot. Bonds5

About 4-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylcarbamoylamino)butanoic acid

4-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylcarbamoylamino)butanoic acid (PubChem CID 122075122) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is 4-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name4-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylcarbamoylamino)butanoic acid
PubChem CID122075122
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name4-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylcarbamoylamino)butanoic acid
SMILESO=C(O)CCCNC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2
InChIInChI=1S/C17H22N2O5/c20-15(21)5-4-10-18-16(22)19-12-6-7-13-14(11-12)24-17(23-13)8-2-1-3-9-17/h6-7,11H,1-5,8-10H2,(H,20,21)(H2,18,19,22)
InChIKeyCFOFUHKNHARJAI-UHFFFAOYSA-N
XLogP3.10
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-[4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoylamino)butyl]urea
CID 46786136
N-[4-oxo-4-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)butyl]benzamide
CID 46664862
3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)carbamoylamino]propanoic acid
CID 122077927
4-[(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoylamino)methyl]benzoic acid
CID 122074473
1-(1,3-oxazol-4-ylmethyl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
CID 126804323
1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea
CID 94652916
N-[3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propyl]cyclopentanecarboxamide
CID 39928678
N-[4-oxo-4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)butyl]thiophene-2-carboxamide
CID 42280483
1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 71895932
4-bromo-N-[3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propyl]benzamide
CID 43000654
1-(2-quinolin-8-ylethyl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
CID 47032864
2-(methylamino)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 120703453

Frequently Asked Questions

What is the IUPAC name of 4-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylcarbamoylamino)butanoic acid?
The IUPAC name of 4-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylcarbamoylamino)butanoic acid (CID 122075122) is 4-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for 4-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylcarbamoylamino)butanoic acid?
The canonical SMILES for 4-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylcarbamoylamino)butanoic acid is O=C(O)CCCNC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2.
What is the InChIKey of 4-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylcarbamoylamino)butanoic acid?
The InChIKey is CFOFUHKNHARJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c20-15(21)5-4-10-18-16(22)19-12-6-7-13-14(11-12)24-17(23-13)8-2-1-3-9-17/h6-7,11H,1-5,8-10H2,(H,20,21)(H2,18,19,22).
What are the key properties of 4-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylcarbamoylamino)butanoic acid?
4-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylcarbamoylamino)butanoic acid has a molecular weight of 334.37 g/mol, XLogP of 3.10, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 122075122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).