4-[(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoylamino)methyl]benzoic acid

C20H20N2O5 — CID 122074473

IUPAC4-[(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoylamino)methyl]benzoic acid
SMILESO=C(NCc1ccc(C(=O)O)cc1)Nc1ccc2c(c1)OC1(CCCC1)O2
InChIInChI=1S/C20H20N2O5/c23-18(24)14-5-3-13(4-6-14)12-21-19(25)22-15-7-8-16-17(11-15)27-20(26-16)9-1-2-10-20/h3-8,11H,1-2,9-10,12H2,(H,23,24)(H2,21,22,25)
InChIKeyLLAIABPULKPSPK-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.75
Rot. Bonds4

About 4-[(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoylamino)methyl]benzoic acid

4-[(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoylamino)methyl]benzoic acid (PubChem CID 122074473) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is 4-[(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoylamino)methyl]benzoic acid
PubChem CID122074473
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name4-[(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoylamino)methyl]benzoic acid
SMILESO=C(NCc1ccc(C(=O)O)cc1)Nc1ccc2c(c1)OC1(CCCC1)O2
InChIInChI=1S/C20H20N2O5/c23-18(24)14-5-3-13(4-6-14)12-21-19(25)22-15-7-8-16-17(11-15)27-20(26-16)9-1-2-10-20/h3-8,11H,1-2,9-10,12H2,(H,23,24)(H2,21,22,25)
InChIKeyLLAIABPULKPSPK-UHFFFAOYSA-N
XLogP3.75
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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
4-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylcarbamoylamino)butanoic acid
CID 122075122
1-(1,3-oxazol-4-ylmethyl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
CID 126804323
4-(methoxymethyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 42280468
2-(4-hydroxyphenyl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
CID 78837912
1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea
CID 94652916
1-(1,3-benzothiazol-2-ylmethyl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
CID 55695776
2-(methylamino)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 120703453
2-(2-oxopyrrolidin-1-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 17474217
4-fluoro-N-[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl]benzamide
CID 24647250
4-[[[4-(dimethylamino)phenyl]carbamoylamino]methyl]benzoic acid
CID 108894779
1-[2-(3-methylpiperidin-1-yl)propyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
CID 55696095

Frequently Asked Questions

What is the IUPAC name of 4-[(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoylamino)methyl]benzoic acid?
The IUPAC name of 4-[(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoylamino)methyl]benzoic acid (CID 122074473) is 4-[(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoylamino)methyl]benzoic acid.
What is the SMILES notation for 4-[(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoylamino)methyl]benzoic acid?
The canonical SMILES for 4-[(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoylamino)methyl]benzoic acid is O=C(NCc1ccc(C(=O)O)cc1)Nc1ccc2c(c1)OC1(CCCC1)O2.
What is the InChIKey of 4-[(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoylamino)methyl]benzoic acid?
The InChIKey is LLAIABPULKPSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c23-18(24)14-5-3-13(4-6-14)12-21-19(25)22-15-7-8-16-17(11-15)27-20(26-16)9-1-2-10-20/h3-8,11H,1-2,9-10,12H2,(H,23,24)(H2,21,22,25).
What are the key properties of 4-[(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoylamino)methyl]benzoic acid?
4-[(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoylamino)methyl]benzoic acid has a molecular weight of 368.39 g/mol, XLogP of 3.75, 4 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'-cyclopentane]-5-ylcarbamoylamino)methyl]benzoic acid is sourced from PubChem (CID 122074473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).