4-[3-oxo-3-(spiro[2.5]octan-2-ylamino)propyl]benzoic acid

C18H23NO3 — CID 120692331

IUPAC4-[3-oxo-3-(spiro[2.5]octan-2-ylamino)propyl]benzoic acid
SMILESO=C(CCc1ccc(C(=O)O)cc1)NC1CC12CCCCC2
InChIInChI=1S/C18H23NO3/c20-16(19-15-12-18(15)10-2-1-3-11-18)9-6-13-4-7-14(8-5-13)17(21)22/h4-5,7-8,15H,1-3,6,9-12H2,(H,19,20)(H,21,22)
InChIKeyIBHSTUMSZWOBRD-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.16
Rot. Bonds5

About 4-[3-oxo-3-(spiro[2.5]octan-2-ylamino)propyl]benzoic acid

4-[3-oxo-3-(spiro[2.5]octan-2-ylamino)propyl]benzoic acid (PubChem CID 120692331) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-[3-oxo-3-(spiro[2.5]octan-2-ylamino)propyl]benzoic acid.

Molecular Properties

Compound Name4-[3-oxo-3-(spiro[2.5]octan-2-ylamino)propyl]benzoic acid
PubChem CID120692331
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name4-[3-oxo-3-(spiro[2.5]octan-2-ylamino)propyl]benzoic acid
SMILESO=C(CCc1ccc(C(=O)O)cc1)NC1CC12CCCCC2
InChIInChI=1S/C18H23NO3/c20-16(19-15-12-18(15)10-2-1-3-11-18)9-6-13-4-7-14(8-5-13)17(21)22/h4-5,7-8,15H,1-3,6,9-12H2,(H,19,20)(H,21,22)
InChIKeyIBHSTUMSZWOBRD-UHFFFAOYSA-N
XLogP3.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-oxo-3-(spiro[2.5]octan-2-ylamino)propyl]benzoic acid
CID 120692338
4-[3-[(5,5-difluorooxepan-4-yl)amino]-3-oxopropyl]benzoic acid
CID 167903896
4-[3-[(3-methoxy-2,2,3-trimethylcyclobutyl)amino]-3-oxopropyl]benzoic acid
CID 119187197
4-[3-[(5,5-dimethyloxolan-3-yl)amino]-3-oxopropyl]benzoic acid
CID 136552062
N-spiro[2.4]heptan-2-ylbutanamide
CID 130718596
4-[3-(1-adamantylamino)-3-oxopropyl]benzoic acid
CID 119181033
4-[3-[[(4R)-oxepan-4-yl]amino]-3-oxopropyl]benzoic acid
CID 129402468
4-[3-[(1-carbamoylcyclopentyl)methylamino]-3-oxopropyl]benzoic acid
CID 119185599
1-benzyl-3-spiro[2.4]heptan-2-ylurea
CID 131137817
1-methyl-2-(3-phenylpropanoylamino)cyclohexane-1-carboxylic acid
CID 83209928
2-[[(2S)-spiro[2.5]octan-2-yl]carbamoyl]pyridine-4-carboxylic acid
CID 129470229
4-[3-[[4-(methylcarbamoyl)cyclohexyl]amino]-3-oxopropyl]benzoic acid
CID 120549642

Frequently Asked Questions

What is the IUPAC name of 4-[3-oxo-3-(spiro[2.5]octan-2-ylamino)propyl]benzoic acid?
The IUPAC name of 4-[3-oxo-3-(spiro[2.5]octan-2-ylamino)propyl]benzoic acid (CID 120692331) is 4-[3-oxo-3-(spiro[2.5]octan-2-ylamino)propyl]benzoic acid.
What is the SMILES notation for 4-[3-oxo-3-(spiro[2.5]octan-2-ylamino)propyl]benzoic acid?
The canonical SMILES for 4-[3-oxo-3-(spiro[2.5]octan-2-ylamino)propyl]benzoic acid is O=C(CCc1ccc(C(=O)O)cc1)NC1CC12CCCCC2.
What is the InChIKey of 4-[3-oxo-3-(spiro[2.5]octan-2-ylamino)propyl]benzoic acid?
The InChIKey is IBHSTUMSZWOBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c20-16(19-15-12-18(15)10-2-1-3-11-18)9-6-13-4-7-14(8-5-13)17(21)22/h4-5,7-8,15H,1-3,6,9-12H2,(H,19,20)(H,21,22).
What are the key properties of 4-[3-oxo-3-(spiro[2.5]octan-2-ylamino)propyl]benzoic acid?
4-[3-oxo-3-(spiro[2.5]octan-2-ylamino)propyl]benzoic acid has a molecular weight of 301.39 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-oxo-3-(spiro[2.5]octan-2-ylamino)propyl]benzoic acid is sourced from PubChem (CID 120692331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).