2-chloro-5-(1,4-dioxaspiro[4.5]decan-8-ylamino)benzoic acid

C15H18ClNO4 — CID 43736297

IUPAC2-chloro-5-(1,4-dioxaspiro[4.5]decan-8-ylamino)benzoic acid
SMILESO=C(O)c1cc(NC2CCC3(CC2)OCCO3)ccc1Cl
InChIInChI=1S/C15H18ClNO4/c16-13-2-1-11(9-12(13)14(18)19)17-10-3-5-15(6-4-10)20-7-8-21-15/h1-2,9-10,17H,3-8H2,(H,18,19)
InChIKeyHYYKGMJZGRAIRR-UHFFFAOYSA-N
MW311.76 g/mol
LogP3.14
Rot. Bonds3

About 2-chloro-5-(1,4-dioxaspiro[4.5]decan-8-ylamino)benzoic acid

2-chloro-5-(1,4-dioxaspiro[4.5]decan-8-ylamino)benzoic acid (PubChem CID 43736297) has the molecular formula C15H18ClNO4 and a molecular weight of 311.76 g/mol. Its IUPAC name is 2-chloro-5-(1,4-dioxaspiro[4.5]decan-8-ylamino)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-(1,4-dioxaspiro[4.5]decan-8-ylamino)benzoic acid
PubChem CID43736297
Molecular FormulaC15H18ClNO4
Molecular Weight311.76 g/mol
Exact Mass311.09
IUPAC Name2-chloro-5-(1,4-dioxaspiro[4.5]decan-8-ylamino)benzoic acid
SMILESO=C(O)c1cc(NC2CCC3(CC2)OCCO3)ccc1Cl
InChIInChI=1S/C15H18ClNO4/c16-13-2-1-11(9-12(13)14(18)19)17-10-3-5-15(6-4-10)20-7-8-21-15/h1-2,9-10,17H,3-8H2,(H,18,19)
InChIKeyHYYKGMJZGRAIRR-UHFFFAOYSA-N
XLogP3.14
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.76
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-(1,4-dioxaspiro[4.5]decan-8-ylamino)benzamide
CID 43736506
2-chloro-5-(spiro[4.5]decan-8-ylamino)benzoic acid
CID 114817395
2-chloro-5-(cyclohexylamino)benzoic acid
CID 43736277
N-(4-chloro-3-nitrophenyl)-1,4-dioxaspiro[4.5]decan-8-amine
CID 43719499
2-chloro-5-[(1-ethylpiperidin-4-yl)amino]benzoic acid
CID 43736226
3-(1,4-dioxaspiro[4.5]decan-8-ylamino)benzamide
CID 28650668
2-chloro-5-[(3-methylcyclobutyl)amino]benzoic acid
CID 103561486
2-chloro-5-(thiolan-3-ylamino)benzoic acid
CID 43736227
2-chloro-5-[(2,2-dimethylcyclopentyl)amino]benzoic acid
CID 79859610
N-(3-bromo-4-methylphenyl)-1,4-dioxaspiro[4.5]decan-8-amine
CID 63332921
2-chloro-4-(oxolan-3-ylamino)benzoic acid
CID 80715849
2-chloro-5-[(4,4-dimethylcycloheptyl)amino]-N-methylbenzamide
CID 65083154

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(1,4-dioxaspiro[4.5]decan-8-ylamino)benzoic acid?
The IUPAC name of 2-chloro-5-(1,4-dioxaspiro[4.5]decan-8-ylamino)benzoic acid (CID 43736297) is 2-chloro-5-(1,4-dioxaspiro[4.5]decan-8-ylamino)benzoic acid.
What is the SMILES notation for 2-chloro-5-(1,4-dioxaspiro[4.5]decan-8-ylamino)benzoic acid?
The canonical SMILES for 2-chloro-5-(1,4-dioxaspiro[4.5]decan-8-ylamino)benzoic acid is O=C(O)c1cc(NC2CCC3(CC2)OCCO3)ccc1Cl.
What is the InChIKey of 2-chloro-5-(1,4-dioxaspiro[4.5]decan-8-ylamino)benzoic acid?
The InChIKey is HYYKGMJZGRAIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO4/c16-13-2-1-11(9-12(13)14(18)19)17-10-3-5-15(6-4-10)20-7-8-21-15/h1-2,9-10,17H,3-8H2,(H,18,19).
What are the key properties of 2-chloro-5-(1,4-dioxaspiro[4.5]decan-8-ylamino)benzoic acid?
2-chloro-5-(1,4-dioxaspiro[4.5]decan-8-ylamino)benzoic acid has a molecular weight of 311.76 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(1,4-dioxaspiro[4.5]decan-8-ylamino)benzoic acid is sourced from PubChem (CID 43736297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).