(3R)-4-(4-chloro-3-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid

C16H17ClN2O6 — CID 95657768

IUPAC(3R)-4-(4-chloro-3-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)[C@H]1COC2(CCCCC2)N1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H17ClN2O6/c17-11-5-4-10(8-12(11)19(23)24)14(20)18-13(15(21)22)9-25-16(18)6-2-1-3-7-16/h4-5,8,13H,1-3,6-7,9H2,(H,21,22)/t13-/m1/s1
InChIKeyZCBKIKJUYMRNEX-CYBMUJFWSA-N
MW368.77 g/mol
LogP2.83
Rot. Bonds3

About (3R)-4-(4-chloro-3-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid

(3R)-4-(4-chloro-3-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid (PubChem CID 95657768) has the molecular formula C16H17ClN2O6 and a molecular weight of 368.77 g/mol. Its IUPAC name is (3R)-4-(4-chloro-3-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-4-(4-chloro-3-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
PubChem CID95657768
Molecular FormulaC16H17ClN2O6
Molecular Weight368.77 g/mol
Exact Mass368.08
IUPAC Name(3R)-4-(4-chloro-3-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)[C@H]1COC2(CCCCC2)N1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H17ClN2O6/c17-11-5-4-10(8-12(11)19(23)24)14(20)18-13(15(21)22)9-25-16(18)6-2-1-3-7-16/h4-5,8,13H,1-3,6-7,9H2,(H,21,22)/t13-/m1/s1
InChIKeyZCBKIKJUYMRNEX-CYBMUJFWSA-N
XLogP2.83
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.77
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methyl-3-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95657771
(3S)-4-(4-chlorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95657713
4-(2-chlorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 24715382
4-(4-methyl-3-nitrobenzoyl)-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 75360465
4-(3-fluorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 75360256
4-(3-methoxybenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 75360265
4-(2-chloro-5-nitrobenzoyl)-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 75360481
4-(3,5-dinitrobenzoyl)-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 75360389
(4-chloro-3-nitrophenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 6941661
(4-chloro-3-nitrophenyl)-(2-phenyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl)methanone
CID 46247025
(2R)-1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 10991265
(4-chloro-3-nitrophenyl)-(3-phenylazepan-1-yl)methanone
CID 90608463

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(4-chloro-3-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3R)-4-(4-chloro-3-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid (CID 95657768) is (3R)-4-(4-chloro-3-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3R)-4-(4-chloro-3-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3R)-4-(4-chloro-3-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid is O=C(O)[C@H]1COC2(CCCCC2)N1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (3R)-4-(4-chloro-3-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is ZCBKIKJUYMRNEX-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H17ClN2O6/c17-11-5-4-10(8-12(11)19(23)24)14(20)18-13(15(21)22)9-25-16(18)6-2-1-3-7-16/h4-5,8,13H,1-3,6-7,9H2,(H,21,22)/t13-/m1/s1.
What are the key properties of (3R)-4-(4-chloro-3-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
(3R)-4-(4-chloro-3-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 368.77 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(4-chloro-3-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 95657768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).