(3S)-4-(4-methyl-3-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid

C17H20N2O6 — CID 95657771

IUPAC(3S)-4-(4-methyl-3-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
SMILESCc1ccc(C(=O)N2[C@H](C(=O)O)COC23CCCCC3)cc1[N+](=O)[O-]
InChIInChI=1S/C17H20N2O6/c1-11-5-6-12(9-13(11)19(23)24)15(20)18-14(16(21)22)10-25-17(18)7-3-2-4-8-17/h5-6,9,14H,2-4,7-8,10H2,1H3,(H,21,22)/t14-/m0/s1
InChIKeyDRHVDORVNHIZTL-AWEZNQCLSA-N
MW348.36 g/mol
LogP2.49
Rot. Bonds3

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

(3S)-4-(4-methyl-3-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid (PubChem CID 95657771) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is (3S)-4-(4-methyl-3-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-(4-methyl-3-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
PubChem CID95657771
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Name(3S)-4-(4-methyl-3-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
SMILESCc1ccc(C(=O)N2[C@H](C(=O)O)COC23CCCCC3)cc1[N+](=O)[O-]
InChIInChI=1S/C17H20N2O6/c1-11-5-6-12(9-13(11)19(23)24)15(20)18-14(16(21)22)10-25-17(18)7-3-2-4-8-17/h5-6,9,14H,2-4,7-8,10H2,1H3,(H,21,22)/t14-/m0/s1
InChIKeyDRHVDORVNHIZTL-AWEZNQCLSA-N
XLogP2.49
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.49
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

(3R)-4-(4-chloro-3-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95657768
4-(4-methyl-3-nitrobenzoyl)-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 75360465
4-(3-methoxybenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 75360265
4-(3,5-dinitrobenzoyl)-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 75360389
(3S)-4-benzoyl-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95657837
(3-hydroxy-3-methylpyrrolidin-1-yl)-(4-methyl-3-nitrophenyl)methanone
CID 103726828
(4-methyl-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 4104154
bis(4-methyl-3-nitrophenyl)methanone
CID 2259929
(3S)-8-methyl-4-(2,4,6-trimethylbenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95657962
(3R)-4-(3,5-difluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95657947
(3R)-4-(3,5-difluorobenzoyl)-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658098
(3R)-4-(3-methoxybenzoyl)-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658062

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(4-methyl-3-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-4-(4-methyl-3-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid (CID 95657771) is (3S)-4-(4-methyl-3-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-4-(4-methyl-3-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-4-(4-methyl-3-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid is Cc1ccc(C(=O)N2[C@H](C(=O)O)COC23CCCCC3)cc1[N+](=O)[O-].
What is the InChIKey of (3S)-4-(4-methyl-3-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is DRHVDORVNHIZTL-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20N2O6/c1-11-5-6-12(9-13(11)19(23)24)15(20)18-14(16(21)22)10-25-17(18)7-3-2-4-8-17/h5-6,9,14H,2-4,7-8,10H2,1H3,(H,21,22)/t14-/m0/s1.
What are the key properties of (3S)-4-(4-methyl-3-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
(3S)-4-(4-methyl-3-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 348.36 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(4-methyl-3-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 95657771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).