4-[(4S)-4-hydroxy-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]butanoic acid

C13H21NO5 — CID 1254843

IUPAC4-[(4S)-4-hydroxy-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]butanoic acid
SMILESC[C@@]1(O)N(CCCC(=O)O)C(=O)OC12CCCCC2
InChIInChI=1S/C13H21NO5/c1-12(18)13(7-3-2-4-8-13)19-11(17)14(12)9-5-6-10(15)16/h18H,2-9H2,1H3,(H,15,16)/t12-/m0/s1
InChIKeyOXPQYYDRGMCLEO-LBPRGKRZSA-N
MW271.31 g/mol
LogP1.71
Rot. Bonds4

About 4-[(4S)-4-hydroxy-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]butanoic acid

4-[(4S)-4-hydroxy-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]butanoic acid (PubChem CID 1254843) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is 4-[(4S)-4-hydroxy-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[(4S)-4-hydroxy-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]butanoic acid
PubChem CID1254843
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name4-[(4S)-4-hydroxy-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]butanoic acid
SMILESC[C@@]1(O)N(CCCC(=O)O)C(=O)OC12CCCCC2
InChIInChI=1S/C13H21NO5/c1-12(18)13(7-3-2-4-8-13)19-11(17)14(12)9-5-6-10(15)16/h18H,2-9H2,1H3,(H,15,16)/t12-/m0/s1
InChIKeyOXPQYYDRGMCLEO-LBPRGKRZSA-N
XLogP1.71
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(4S)-4-hydroxy-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]butanoic acid with MolForge

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Related Compounds

(4S)-4-hydroxy-4-methyl-3-[3-(2-methylimidazol-1-yl)propyl]-1-oxa-3-azaspiro[4.5]decan-2-one
CID 714795
4-[4-hydroxy-4,5-dimethyl-5-(4-methylpent-3-enyl)-2-oxo-1,3-oxazolidin-3-yl]butanoic acid
CID 3385125
(4S)-4-hydroxy-4-methyl-3-(2-methylanilino)-1-oxa-3-azaspiro[4.5]decan-2-one
CID 7347283
8-(3,3-diphenylprop-2-enyl)-4-hydroxy-4-methyl-3-propyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride
CID 19887487
5-(4-hydroxy-4-methylazepan-1-yl)pentanoic acid
CID 107405145
(4S)-3-(2-ethoxyanilino)-4-hydroxy-4-methyl-1-oxa-3-azaspiro[4.5]decan-2-one
CID 7354163
6-(2,4-dioxo-3-azaspiro[5.5]undecan-3-yl)hexanoic acid
CID 43804742
3-(3a-cyclononyl-2-oxo-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-3-yl)propanoic acid
CID 155065220
14-[1-(13-carboxytridecyl)cyclohexyl]tetradecanoic acid
CID 54174262
1-(3-carboxypropyl)cyclodecane-1-carboxylic acid
CID 66632824
4-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)butanoic acid
CID 43437456
hexanedioic acid;tris([1-(hydroxymethyl)cyclodecyl]methanol)
CID 175890022

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-4-hydroxy-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]butanoic acid?
The IUPAC name of 4-[(4S)-4-hydroxy-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]butanoic acid (CID 1254843) is 4-[(4S)-4-hydroxy-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]butanoic acid.
What is the SMILES notation for 4-[(4S)-4-hydroxy-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]butanoic acid?
The canonical SMILES for 4-[(4S)-4-hydroxy-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]butanoic acid is C[C@@]1(O)N(CCCC(=O)O)C(=O)OC12CCCCC2.
What is the InChIKey of 4-[(4S)-4-hydroxy-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]butanoic acid?
The InChIKey is OXPQYYDRGMCLEO-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H21NO5/c1-12(18)13(7-3-2-4-8-13)19-11(17)14(12)9-5-6-10(15)16/h18H,2-9H2,1H3,(H,15,16)/t12-/m0/s1.
What are the key properties of 4-[(4S)-4-hydroxy-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]butanoic acid?
4-[(4S)-4-hydroxy-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]butanoic acid has a molecular weight of 271.31 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-4-hydroxy-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]butanoic acid is sourced from PubChem (CID 1254843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).