4-(2-chloro-5-nitrobenzoyl)-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid

C18H22ClN3O6 — CID 75360481

IUPAC4-(2-chloro-5-nitrobenzoyl)-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCCN1CCC2(CC1)OCC(C(=O)O)N2C(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C18H22ClN3O6/c1-2-7-20-8-5-18(6-9-20)21(15(11-28-18)17(24)25)16(23)13-10-12(22(26)27)3-4-14(13)19/h3-4,10,15H,2,5-9,11H2,1H3,(H,24,25)
InChIKeyKXWUVSYBBYECRA-UHFFFAOYSA-N
MW411.84 g/mol
LogP2.38
Rot. Bonds5

About 4-(2-chloro-5-nitrobenzoyl)-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid

4-(2-chloro-5-nitrobenzoyl)-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 75360481) has the molecular formula C18H22ClN3O6 and a molecular weight of 411.84 g/mol. Its IUPAC name is 4-(2-chloro-5-nitrobenzoyl)-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-chloro-5-nitrobenzoyl)-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID75360481
Molecular FormulaC18H22ClN3O6
Molecular Weight411.84 g/mol
Exact Mass411.12
IUPAC Name4-(2-chloro-5-nitrobenzoyl)-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCCN1CCC2(CC1)OCC(C(=O)O)N2C(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C18H22ClN3O6/c1-2-7-20-8-5-18(6-9-20)21(15(11-28-18)17(24)25)16(23)13-10-12(22(26)27)3-4-14(13)19/h3-4,10,15H,2,5-9,11H2,1H3,(H,24,25)
InChIKeyKXWUVSYBBYECRA-UHFFFAOYSA-N
XLogP2.38
TPSA113.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.84
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-4-(4-nitrobenzoyl)-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658298
(3R)-4-(4-chlorobenzoyl)-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658295
4-(4-methyl-3-nitrobenzoyl)-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 75360465
4-(3,5-dinitrobenzoyl)-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 75360389
(3R)-4-(2-methoxybenzoyl)-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658374
(3S)-8-propyl-4-[2-(trifluoromethyl)benzoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658401
(3S)-8-propyl-4-[4-(trifluoromethyl)benzoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658375
(3S)-4-(2-phenylacetyl)-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658290
4-(2-methylbenzoyl)-8-(3-nitrobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 46140518
(3R)-4-(4-chloro-3-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95657768
(3R)-4-[(2S)-2-phenylbutanoyl]-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658334
4-(2-bromobenzoyl)-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 75360416

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-nitrobenzoyl)-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 4-(2-chloro-5-nitrobenzoyl)-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 75360481) is 4-(2-chloro-5-nitrobenzoyl)-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 4-(2-chloro-5-nitrobenzoyl)-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 4-(2-chloro-5-nitrobenzoyl)-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid is CCCN1CCC2(CC1)OCC(C(=O)O)N2C(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 4-(2-chloro-5-nitrobenzoyl)-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is KXWUVSYBBYECRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O6/c1-2-7-20-8-5-18(6-9-20)21(15(11-28-18)17(24)25)16(23)13-10-12(22(26)27)3-4-14(13)19/h3-4,10,15H,2,5-9,11H2,1H3,(H,24,25).
What are the key properties of 4-(2-chloro-5-nitrobenzoyl)-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
4-(2-chloro-5-nitrobenzoyl)-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 411.84 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-nitrobenzoyl)-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 75360481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).