9-(3-chloro-4-methoxycarbonylanilino)-3-azaspiro[5.5]undecane-3-carboxylic acid

C19H25ClN2O4 — CID 154017773

IUPAC9-(3-chloro-4-methoxycarbonylanilino)-3-azaspiro[5.5]undecane-3-carboxylic acid
SMILESCOC(=O)c1ccc(NC2CCC3(CC2)CCN(C(=O)O)CC3)cc1Cl
InChIInChI=1S/C19H25ClN2O4/c1-26-17(23)15-3-2-14(12-16(15)20)21-13-4-6-19(7-5-13)8-10-22(11-9-19)18(24)25/h2-3,12-13,21H,4-11H2,1H3,(H,24,25)
InChIKeyYADJNJCBMKGLTA-UHFFFAOYSA-N
MW380.87 g/mol
LogP4.24
Rot. Bonds3

About 9-(3-chloro-4-methoxycarbonylanilino)-3-azaspiro[5.5]undecane-3-carboxylic acid

9-(3-chloro-4-methoxycarbonylanilino)-3-azaspiro[5.5]undecane-3-carboxylic acid (PubChem CID 154017773) has the molecular formula C19H25ClN2O4 and a molecular weight of 380.87 g/mol. Its IUPAC name is 9-(3-chloro-4-methoxycarbonylanilino)-3-azaspiro[5.5]undecane-3-carboxylic acid.

Molecular Properties

Compound Name9-(3-chloro-4-methoxycarbonylanilino)-3-azaspiro[5.5]undecane-3-carboxylic acid
PubChem CID154017773
Molecular FormulaC19H25ClN2O4
Molecular Weight380.87 g/mol
Exact Mass380.15
IUPAC Name9-(3-chloro-4-methoxycarbonylanilino)-3-azaspiro[5.5]undecane-3-carboxylic acid
SMILESCOC(=O)c1ccc(NC2CCC3(CC2)CCN(C(=O)O)CC3)cc1Cl
InChIInChI=1S/C19H25ClN2O4/c1-26-17(23)15-3-2-14(12-16(15)20)21-13-4-6-19(7-5-13)8-10-22(11-9-19)18(24)25/h2-3,12-13,21H,4-11H2,1H3,(H,24,25)
InChIKeyYADJNJCBMKGLTA-UHFFFAOYSA-N
XLogP4.24
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.87
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-5-(spiro[4.5]decan-8-ylamino)benzoic acid
CID 114817395
methyl 2-chloro-5-(cyclopentylamino)benzoate
CID 43672677
2-chloro-4-[(3-methoxycyclopentyl)amino]benzoic acid
CID 114118376
methyl 2-chloro-4-[[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carbonyl]amino]benzoate
CID 118786767
9-[3-chloro-4-(hydroxymethyl)anilino]-N-[(4-methylphenyl)methyl]-3-azaspiro[5.5]undecane-3-carboxamide
CID 171834174
2-chloro-4-[(4-methylcycloheptyl)amino]benzoic acid
CID 114101995
methyl 2-chloro-5-[(1-prop-2-ynylpiperidin-4-yl)amino]benzoate
CID 43778965
methyl 2-chloro-4-hydrazinylbenzoate
CID 21414029
2-chloro-4-[(3-methylcyclopentyl)amino]benzoic acid
CID 114541224
2-chloro-4-[[4-(methylamino)cyclohexyl]amino]benzamide
CID 79111094
2-chloro-4-(1,4-dioxaspiro[4.5]decan-8-ylamino)benzamide
CID 43736506
4-(3-chloro-4-methoxyanilino)piperidine-1-carboxamide
CID 43758136

Frequently Asked Questions

What is the IUPAC name of 9-(3-chloro-4-methoxycarbonylanilino)-3-azaspiro[5.5]undecane-3-carboxylic acid?
The IUPAC name of 9-(3-chloro-4-methoxycarbonylanilino)-3-azaspiro[5.5]undecane-3-carboxylic acid (CID 154017773) is 9-(3-chloro-4-methoxycarbonylanilino)-3-azaspiro[5.5]undecane-3-carboxylic acid.
What is the SMILES notation for 9-(3-chloro-4-methoxycarbonylanilino)-3-azaspiro[5.5]undecane-3-carboxylic acid?
The canonical SMILES for 9-(3-chloro-4-methoxycarbonylanilino)-3-azaspiro[5.5]undecane-3-carboxylic acid is COC(=O)c1ccc(NC2CCC3(CC2)CCN(C(=O)O)CC3)cc1Cl.
What is the InChIKey of 9-(3-chloro-4-methoxycarbonylanilino)-3-azaspiro[5.5]undecane-3-carboxylic acid?
The InChIKey is YADJNJCBMKGLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O4/c1-26-17(23)15-3-2-14(12-16(15)20)21-13-4-6-19(7-5-13)8-10-22(11-9-19)18(24)25/h2-3,12-13,21H,4-11H2,1H3,(H,24,25).
What are the key properties of 9-(3-chloro-4-methoxycarbonylanilino)-3-azaspiro[5.5]undecane-3-carboxylic acid?
9-(3-chloro-4-methoxycarbonylanilino)-3-azaspiro[5.5]undecane-3-carboxylic acid has a molecular weight of 380.87 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-chloro-4-methoxycarbonylanilino)-3-azaspiro[5.5]undecane-3-carboxylic acid is sourced from PubChem (CID 154017773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).