(3S)-8-tert-butyl-4-[(Z)-3-phenylprop-2-enoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid

C22H29NO4 — CID 95658520

IUPAC(3S)-8-tert-butyl-4-[(Z)-3-phenylprop-2-enoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
SMILESCC(C)(C)C1CCC2(CC1)OC[C@@H](C(=O)O)N2C(=O)/C=C\c1ccccc1
InChIInChI=1S/C22H29NO4/c1-21(2,3)17-11-13-22(14-12-17)23(18(15-27-22)20(25)26)19(24)10-9-16-7-5-4-6-8-16/h4-10,17-18H,11-15H2,1-3H3,(H,25,26)/b10-9-/t17?,18-,22?/m0/s1
InChIKeyILKBJUMPNXIDHL-VNKQQBGWSA-N
MW371.48 g/mol
LogP3.94
Rot. Bonds3

About (3S)-8-tert-butyl-4-[(Z)-3-phenylprop-2-enoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid

(3S)-8-tert-butyl-4-[(Z)-3-phenylprop-2-enoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid (PubChem CID 95658520) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is (3S)-8-tert-butyl-4-[(Z)-3-phenylprop-2-enoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-8-tert-butyl-4-[(Z)-3-phenylprop-2-enoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
PubChem CID95658520
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Name(3S)-8-tert-butyl-4-[(Z)-3-phenylprop-2-enoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
SMILESCC(C)(C)C1CCC2(CC1)OC[C@@H](C(=O)O)N2C(=O)/C=C\c1ccccc1
InChIInChI=1S/C22H29NO4/c1-21(2,3)17-11-13-22(14-12-17)23(18(15-27-22)20(25)26)19(24)10-9-16-7-5-4-6-8-16/h4-10,17-18H,11-15H2,1-3H3,(H,25,26)/b10-9-/t17?,18-,22?/m0/s1
InChIKeyILKBJUMPNXIDHL-VNKQQBGWSA-N
XLogP3.94
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

8-tert-butyl-4-[4-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 75360522
(3R)-8-tert-butyl-4-(4-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95658450
(3S)-4-[2-(4-chlorophenyl)acetyl]-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95657958
(4-tert-butylcyclohexyl) 3-phenylprop-2-enoate
CID 154628422
(E)-1-(2,6-dimethylpiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 5371862
(2S)-5-oxo-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 777242
(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
1-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-3-phenylprop-2-en-1-one
CID 171146932
(3S)-4-(4-phenylbenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95657753
[(4-tert-butylcyclohexylidene)amino] (E)-3-phenylprop-2-enoate
CID 680309
(E)-1-(4-tert-butylcyclohexen-1-yl)-3-phenylprop-2-en-1-one
CID 46910418

Frequently Asked Questions

What is the IUPAC name of (3S)-8-tert-butyl-4-[(Z)-3-phenylprop-2-enoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-8-tert-butyl-4-[(Z)-3-phenylprop-2-enoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid (CID 95658520) is (3S)-8-tert-butyl-4-[(Z)-3-phenylprop-2-enoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-8-tert-butyl-4-[(Z)-3-phenylprop-2-enoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-8-tert-butyl-4-[(Z)-3-phenylprop-2-enoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid is CC(C)(C)C1CCC2(CC1)OC[C@@H](C(=O)O)N2C(=O)/C=C\c1ccccc1.
What is the InChIKey of (3S)-8-tert-butyl-4-[(Z)-3-phenylprop-2-enoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is ILKBJUMPNXIDHL-VNKQQBGWSA-N. The full InChI is InChI=1S/C22H29NO4/c1-21(2,3)17-11-13-22(14-12-17)23(18(15-27-22)20(25)26)19(24)10-9-16-7-5-4-6-8-16/h4-10,17-18H,11-15H2,1-3H3,(H,25,26)/b10-9-/t17?,18-,22?/m0/s1.
What are the key properties of (3S)-8-tert-butyl-4-[(Z)-3-phenylprop-2-enoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
(3S)-8-tert-butyl-4-[(Z)-3-phenylprop-2-enoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 371.48 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-tert-butyl-4-[(Z)-3-phenylprop-2-enoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 95658520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).