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

C18H23NO3 — CID 120692338

IUPAC2-[3-oxo-3-(spiro[2.5]octan-2-ylamino)propyl]benzoic acid
SMILESO=C(CCc1ccccc1C(=O)O)NC1CC12CCCCC2
InChIInChI=1S/C18H23NO3/c20-16(19-15-12-18(15)10-4-1-5-11-18)9-8-13-6-2-3-7-14(13)17(21)22/h2-3,6-7,15H,1,4-5,8-12H2,(H,19,20)(H,21,22)
InChIKeyNWIXMTAUIYXCEN-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.16
Rot. Bonds5

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

2-[3-oxo-3-(spiro[2.5]octan-2-ylamino)propyl]benzoic acid (PubChem CID 120692338) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-[3-oxo-3-(spiro[2.5]octan-2-ylamino)propyl]benzoic acid.

Molecular Properties

Compound Name2-[3-oxo-3-(spiro[2.5]octan-2-ylamino)propyl]benzoic acid
PubChem CID120692338
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name2-[3-oxo-3-(spiro[2.5]octan-2-ylamino)propyl]benzoic acid
SMILESO=C(CCc1ccccc1C(=O)O)NC1CC12CCCCC2
InChIInChI=1S/C18H23NO3/c20-16(19-15-12-18(15)10-4-1-5-11-18)9-8-13-6-2-3-7-14(13)17(21)22/h2-3,6-7,15H,1,4-5,8-12H2,(H,19,20)(H,21,22)
InChIKeyNWIXMTAUIYXCEN-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

4-[3-oxo-3-(spiro[2.5]octan-2-ylamino)propyl]benzoic acid
CID 120692331
2-[3-oxo-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)propyl]benzoic acid
CID 166201852
N-spiro[2.4]heptan-2-ylbutanamide
CID 130718596
2-[[2-(spiro[2.5]octan-2-ylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 120692334
1-benzyl-3-spiro[2.4]heptan-2-ylurea
CID 131137817
3-(2-aminophenyl)-N-(2,2-dimethylcyclohexyl)propanamide
CID 79872318
2-[3-[(2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-3-oxopropyl]benzoic acid
CID 120550949
2-[2-[[2-(1-aminocyclopentyl)acetyl]amino]ethyl]benzoic acid
CID 64676697
2-[3-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]amino]-3-oxopropyl]benzoic acid
CID 120613723
2-(3-amino-3-oxopropyl)benzoic acid
CID 19261660
2-[3-[[1-(5-ethyl-1,2,4-oxadiazol-3-yl)cyclopentyl]amino]-3-oxopropyl]benzoic acid
CID 120549906
2-[2-(2-azaspiro[3.3]heptan-2-yl)ethyl]benzoic acid
CID 79694989

Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-3-(spiro[2.5]octan-2-ylamino)propyl]benzoic acid?
The IUPAC name of 2-[3-oxo-3-(spiro[2.5]octan-2-ylamino)propyl]benzoic acid (CID 120692338) is 2-[3-oxo-3-(spiro[2.5]octan-2-ylamino)propyl]benzoic acid.
What is the SMILES notation for 2-[3-oxo-3-(spiro[2.5]octan-2-ylamino)propyl]benzoic acid?
The canonical SMILES for 2-[3-oxo-3-(spiro[2.5]octan-2-ylamino)propyl]benzoic acid is O=C(CCc1ccccc1C(=O)O)NC1CC12CCCCC2.
What is the InChIKey of 2-[3-oxo-3-(spiro[2.5]octan-2-ylamino)propyl]benzoic acid?
The InChIKey is NWIXMTAUIYXCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c20-16(19-15-12-18(15)10-4-1-5-11-18)9-8-13-6-2-3-7-14(13)17(21)22/h2-3,6-7,15H,1,4-5,8-12H2,(H,19,20)(H,21,22).
What are the key properties of 2-[3-oxo-3-(spiro[2.5]octan-2-ylamino)propyl]benzoic acid?
2-[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 2-[3-oxo-3-(spiro[2.5]octan-2-ylamino)propyl]benzoic acid is sourced from PubChem (CID 120692338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).