(3S)-8-methyl-4-[(2S)-2-phenylbutanoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid

C20H27NO4 — CID 95657883

IUPAC(3S)-8-methyl-4-[(2S)-2-phenylbutanoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
SMILESCC[C@H](C(=O)N1[C@H](C(=O)O)COC12CCC(C)CC2)c1ccccc1
InChIInChI=1S/C20H27NO4/c1-3-16(15-7-5-4-6-8-15)18(22)21-17(19(23)24)13-25-20(21)11-9-14(2)10-12-20/h4-8,14,16-17H,3,9-13H2,1-2H3,(H,23,24)/t14?,16-,17-,20?/m0/s1
InChIKeyHVQHSTZIOOKEJQ-UINJJDOFSA-N
MW345.44 g/mol
LogP3.40
Rot. Bonds4

About (3S)-8-methyl-4-[(2S)-2-phenylbutanoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid

(3S)-8-methyl-4-[(2S)-2-phenylbutanoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid (PubChem CID 95657883) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is (3S)-8-methyl-4-[(2S)-2-phenylbutanoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-8-methyl-4-[(2S)-2-phenylbutanoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
PubChem CID95657883
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name(3S)-8-methyl-4-[(2S)-2-phenylbutanoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
SMILESCC[C@H](C(=O)N1[C@H](C(=O)O)COC12CCC(C)CC2)c1ccccc1
InChIInChI=1S/C20H27NO4/c1-3-16(15-7-5-4-6-8-15)18(22)21-17(19(23)24)13-25-20(21)11-9-14(2)10-12-20/h4-8,14,16-17H,3,9-13H2,1-2H3,(H,23,24)/t14?,16-,17-,20?/m0/s1
InChIKeyHVQHSTZIOOKEJQ-UINJJDOFSA-N
XLogP3.40
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-4-[(2S)-2-phenylbutanoyl]-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658334
(3S)-8-benzyl-4-[(2S)-2-phenylbutanoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658630
(3S)-4-benzoyl-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95657837
1-(2,6-dimethylpiperidin-1-yl)-2-phenylbutan-1-one
CID 5143900
(3R)-8-tert-butyl-4-(2-ethoxybenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95658569
(3S)-8-tert-butyl-4-(2-ethoxybenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95658568
(3R)-8-methyl-4-(3-methylbenzoyl)-N-[(1R)-1-phenylethyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
CID 93144506
(2S)-1-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-2-phenylbutan-1-one
CID 124822959
N-butan-2-yl-8-methyl-4-[2-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
CID 71955937
4-(2-fluorobenzoyl)-8-methyl-N,N-dipropyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
CID 46110816
(3S)-N-[(2R)-butan-2-yl]-4-(3-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
CID 93144489
(3S)-4-(2-phenylacetyl)-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658290

Frequently Asked Questions

What is the IUPAC name of (3S)-8-methyl-4-[(2S)-2-phenylbutanoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-8-methyl-4-[(2S)-2-phenylbutanoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid (CID 95657883) is (3S)-8-methyl-4-[(2S)-2-phenylbutanoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-8-methyl-4-[(2S)-2-phenylbutanoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-8-methyl-4-[(2S)-2-phenylbutanoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid is CC[C@H](C(=O)N1[C@H](C(=O)O)COC12CCC(C)CC2)c1ccccc1.
What is the InChIKey of (3S)-8-methyl-4-[(2S)-2-phenylbutanoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is HVQHSTZIOOKEJQ-UINJJDOFSA-N. The full InChI is InChI=1S/C20H27NO4/c1-3-16(15-7-5-4-6-8-15)18(22)21-17(19(23)24)13-25-20(21)11-9-14(2)10-12-20/h4-8,14,16-17H,3,9-13H2,1-2H3,(H,23,24)/t14?,16-,17-,20?/m0/s1.
What are the key properties of (3S)-8-methyl-4-[(2S)-2-phenylbutanoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
(3S)-8-methyl-4-[(2S)-2-phenylbutanoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 345.44 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-methyl-4-[(2S)-2-phenylbutanoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 95657883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).