4-[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylcarbamoylamino]methyl]benzoic acid

C19H26N2O5 — CID 122009248

IUPAC4-[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylcarbamoylamino]methyl]benzoic acid
SMILESCC1CCC2(CC1)OCC(CNC(=O)NCc1ccc(C(=O)O)cc1)O2
InChIInChI=1S/C19H26N2O5/c1-13-6-8-19(9-7-13)25-12-16(26-19)11-21-18(24)20-10-14-2-4-15(5-3-14)17(22)23/h2-5,13,16H,6-12H2,1H3,(H,22,23)(H2,20,21,24)
InChIKeyPOWVSSQSCONOST-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.51
Rot. Bonds5

About 4-[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylcarbamoylamino]methyl]benzoic acid

4-[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylcarbamoylamino]methyl]benzoic acid (PubChem CID 122009248) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is 4-[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylcarbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylcarbamoylamino]methyl]benzoic acid
PubChem CID122009248
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Name4-[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylcarbamoylamino]methyl]benzoic acid
SMILESCC1CCC2(CC1)OCC(CNC(=O)NCc1ccc(C(=O)O)cc1)O2
InChIInChI=1S/C19H26N2O5/c1-13-6-8-19(9-7-13)25-12-16(26-19)11-21-18(24)20-10-14-2-4-15(5-3-14)17(22)23/h2-5,13,16H,6-12H2,1H3,(H,22,23)(H2,20,21,24)
InChIKeyPOWVSSQSCONOST-UHFFFAOYSA-N
XLogP2.51
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylcarbamoylamino]methyl]benzoic acid with MolForge

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Related Compounds

3-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylcarbamoylamino]propanoic acid
CID 122009247
4-[(1,4-dioxaspiro[4.6]undecan-3-ylmethylamino)methyl]benzoic acid
CID 122032455
3-[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]methyl]benzoic acid
CID 122032454
1-[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3-prop-2-enylurea
CID 97337864
1-(2,2-difluoroethyl)-3-[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]urea
CID 97338163
3-methyl-N-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]-1,2-oxazole-5-carboxamide
CID 75446722
N'-[(4-chlorophenyl)methyl]-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)oxamide
CID 18583975
4-[[(2,2-dimethyloxan-4-yl)methylcarbamoylamino]methyl]benzoic acid
CID 122017118
4-[[(2-cyclobutyl-2-methylpropyl)carbamoylamino]methyl]benzoic acid
CID 122016415
N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-N'-[(4-methoxyphenyl)methyl]oxamide
CID 7645804
(2S)-2-methyl-N-[[(3R)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3-methylsulfanylpropanamide
CID 97338610
4-[[[(3S)-1,4-dioxaspiro[4.6]undecan-3-yl]methylamino]methyl]-N-methylbenzamide
CID 97338254

Frequently Asked Questions

What is the IUPAC name of 4-[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylcarbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylcarbamoylamino]methyl]benzoic acid (CID 122009248) is 4-[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylcarbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylcarbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylcarbamoylamino]methyl]benzoic acid is CC1CCC2(CC1)OCC(CNC(=O)NCc1ccc(C(=O)O)cc1)O2.
What is the InChIKey of 4-[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylcarbamoylamino]methyl]benzoic acid?
The InChIKey is POWVSSQSCONOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-13-6-8-19(9-7-13)25-12-16(26-19)11-21-18(24)20-10-14-2-4-15(5-3-14)17(22)23/h2-5,13,16H,6-12H2,1H3,(H,22,23)(H2,20,21,24).
What are the key properties of 4-[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylcarbamoylamino]methyl]benzoic acid?
4-[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylcarbamoylamino]methyl]benzoic acid has a molecular weight of 362.43 g/mol, XLogP of 2.51, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylcarbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122009248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).