(3R)-8-tert-butyl-4-(4-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid

C20H26N2O6 — CID 95658450

IUPAC(3R)-8-tert-butyl-4-(4-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
SMILESCC(C)(C)C1CCC2(CC1)OC[C@H](C(=O)O)N2C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H26N2O6/c1-19(2,3)14-8-10-20(11-9-14)21(16(12-28-20)18(24)25)17(23)13-4-6-15(7-5-13)22(26)27/h4-7,14,16H,8-12H2,1-3H3,(H,24,25)/t14?,16-,20?/m1/s1
InChIKeyMQPZUULEJVHATM-CZDRUDQFSA-N
MW390.44 g/mol
LogP3.45
Rot. Bonds3

About (3R)-8-tert-butyl-4-(4-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid

(3R)-8-tert-butyl-4-(4-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid (PubChem CID 95658450) has the molecular formula C20H26N2O6 and a molecular weight of 390.44 g/mol. Its IUPAC name is (3R)-8-tert-butyl-4-(4-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-8-tert-butyl-4-(4-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
PubChem CID95658450
Molecular FormulaC20H26N2O6
Molecular Weight390.44 g/mol
Exact Mass390.18
IUPAC Name(3R)-8-tert-butyl-4-(4-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
SMILESCC(C)(C)C1CCC2(CC1)OC[C@H](C(=O)O)N2C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H26N2O6/c1-19(2,3)14-8-10-20(11-9-14)21(16(12-28-20)18(24)25)17(23)13-4-6-15(7-5-13)22(26)27/h4-7,14,16H,8-12H2,1-3H3,(H,24,25)/t14?,16-,20?/m1/s1
InChIKeyMQPZUULEJVHATM-CZDRUDQFSA-N
XLogP3.45
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.45
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'}

Analyze (3R)-8-tert-butyl-4-(4-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-8-tert-butyl-4-(4-methoxybenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95658435
8-tert-butyl-4-(3,4-difluorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 75360532
(3S)-4-(4-nitrobenzoyl)-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658298
4-(3,5-dinitrobenzoyl)-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 75360389
(3S)-8-tert-butyl-4-[(Z)-3-phenylprop-2-enoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95658520
(3S)-4-(4-chlorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95657713
(3R)-4-(3,5-difluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95657947
(3S)-4-(4-phenylbenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95657753
4-tert-butylcyclohexan-1-ol;4-nitrobenzoic acid
CID 71403785
4-(4-methyl-3-nitrobenzoyl)-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 75360465
(3S)-4-[4-(dimethylamino)benzoyl]-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658262
4-(2-methylbenzoyl)-8-(3-nitrobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 46140518

Frequently Asked Questions

What is the IUPAC name of (3R)-8-tert-butyl-4-(4-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3R)-8-tert-butyl-4-(4-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid (CID 95658450) is (3R)-8-tert-butyl-4-(4-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3R)-8-tert-butyl-4-(4-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3R)-8-tert-butyl-4-(4-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid is CC(C)(C)C1CCC2(CC1)OC[C@H](C(=O)O)N2C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3R)-8-tert-butyl-4-(4-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is MQPZUULEJVHATM-CZDRUDQFSA-N. The full InChI is InChI=1S/C20H26N2O6/c1-19(2,3)14-8-10-20(11-9-14)21(16(12-28-20)18(24)25)17(23)13-4-6-15(7-5-13)22(26)27/h4-7,14,16H,8-12H2,1-3H3,(H,24,25)/t14?,16-,20?/m1/s1.
What are the key properties of (3R)-8-tert-butyl-4-(4-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
(3R)-8-tert-butyl-4-(4-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 390.44 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-tert-butyl-4-(4-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 95658450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).