3-[(3-ethoxyspiro[3.4]octan-1-yl)carbamoyl-methylamino]propanoic acid

C15H26N2O4 — CID 122004397

IUPAC3-[(3-ethoxyspiro[3.4]octan-1-yl)carbamoyl-methylamino]propanoic acid
SMILESCCOC1CC(NC(=O)N(C)CCC(=O)O)C12CCCC2
InChIInChI=1S/C15H26N2O4/c1-3-21-12-10-11(15(12)7-4-5-8-15)16-14(20)17(2)9-6-13(18)19/h11-12H,3-10H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyKBEPUNYNRXDPQC-UHFFFAOYSA-N
MW298.38 g/mol
LogP1.84
Rot. Bonds6

About 3-[(3-ethoxyspiro[3.4]octan-1-yl)carbamoyl-methylamino]propanoic acid

3-[(3-ethoxyspiro[3.4]octan-1-yl)carbamoyl-methylamino]propanoic acid (PubChem CID 122004397) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is 3-[(3-ethoxyspiro[3.4]octan-1-yl)carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-ethoxyspiro[3.4]octan-1-yl)carbamoyl-methylamino]propanoic acid
PubChem CID122004397
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name3-[(3-ethoxyspiro[3.4]octan-1-yl)carbamoyl-methylamino]propanoic acid
SMILESCCOC1CC(NC(=O)N(C)CCC(=O)O)C12CCCC2
InChIInChI=1S/C15H26N2O4/c1-3-21-12-10-11(15(12)7-4-5-8-15)16-14(20)17(2)9-6-13(18)19/h11-12H,3-10H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyKBEPUNYNRXDPQC-UHFFFAOYSA-N
XLogP1.84
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-ethoxy-5-oxaspiro[3.4]octan-1-yl)carbamoyl-methylamino]propanoic acid
CID 122009899
3-[(3-ethoxyspiro[3.5]nonan-1-yl)carbamoylamino]propanoic acid
CID 122005372
N-(3-ethoxyspiro[3.5]nonan-1-yl)acetamide
CID 86769478
3-amino-N-(3-ethoxyspiro[3.4]octan-1-yl)propanamide;hydrochloride
CID 119329855
3-[(1R,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 96536559
N-(3-ethoxyspiro[3.4]octan-1-yl)-2-(methylamino)acetamide
CID 119794737
3-[(3-ethoxyspiro[3.5]nonan-1-yl)amino]-N,N-dimethylpropanamide
CID 65167588
3-amino-N-(3-ethoxyspiro[3.3]heptan-1-yl)propanamide
CID 119334931
4-[(3-ethoxyspiro[3.5]nonan-1-yl)-methylamino]butanoic acid
CID 119138143
3-[2-[(3-ethoxyspiro[3.4]octan-1-yl)amino]ethyl]-1,1-dimethylurea
CID 83117181
(2S)-2-[[(1R,3S)-3-ethoxyspiro[3.4]octan-1-yl]carbamoylamino]-N,N-dimethylpropanamide
CID 124608539
N-(3-ethoxyspiro[3.3]heptan-1-yl)-2-(1-hydroxycyclopentyl)acetamide
CID 111540303

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxyspiro[3.4]octan-1-yl)carbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[(3-ethoxyspiro[3.4]octan-1-yl)carbamoyl-methylamino]propanoic acid (CID 122004397) is 3-[(3-ethoxyspiro[3.4]octan-1-yl)carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(3-ethoxyspiro[3.4]octan-1-yl)carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(3-ethoxyspiro[3.4]octan-1-yl)carbamoyl-methylamino]propanoic acid is CCOC1CC(NC(=O)N(C)CCC(=O)O)C12CCCC2.
What is the InChIKey of 3-[(3-ethoxyspiro[3.4]octan-1-yl)carbamoyl-methylamino]propanoic acid?
The InChIKey is KBEPUNYNRXDPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O4/c1-3-21-12-10-11(15(12)7-4-5-8-15)16-14(20)17(2)9-6-13(18)19/h11-12H,3-10H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 3-[(3-ethoxyspiro[3.4]octan-1-yl)carbamoyl-methylamino]propanoic acid?
3-[(3-ethoxyspiro[3.4]octan-1-yl)carbamoyl-methylamino]propanoic acid has a molecular weight of 298.38 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxyspiro[3.4]octan-1-yl)carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 122004397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).