(2S,3R)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-(methylamino)butanoic acid

C13H23NO4 — CID 139555972

IUPAC(2S,3R)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-(methylamino)butanoic acid
SMILESCN[C@H](C(=O)O)[C@@H](C)[C@@H]1COC2(CCCCC2)O1
InChIInChI=1S/C13H23NO4/c1-9(11(14-2)12(15)16)10-8-17-13(18-10)6-4-3-5-7-13/h9-11,14H,3-8H2,1-2H3,(H,15,16)/t9-,10-,11-/m0/s1
InChIKeyLYIXIHMQKBGYKX-DCAQKATOSA-N
MW257.33 g/mol
LogP1.37
Rot. Bonds4

About (2S,3R)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-(methylamino)butanoic acid

(2S,3R)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-(methylamino)butanoic acid (PubChem CID 139555972) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is (2S,3R)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-(methylamino)butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-(methylamino)butanoic acid
PubChem CID139555972
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name(2S,3R)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-(methylamino)butanoic acid
SMILESCN[C@H](C(=O)O)[C@@H](C)[C@@H]1COC2(CCCCC2)O1
InChIInChI=1S/C13H23NO4/c1-9(11(14-2)12(15)16)10-8-17-13(18-10)6-4-3-5-7-13/h9-11,14H,3-8H2,1-2H3,(H,15,16)/t9-,10-,11-/m0/s1
InChIKeyLYIXIHMQKBGYKX-DCAQKATOSA-N
XLogP1.37
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3R)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-(methylamino)butanoic acid with MolForge

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Related Compounds

(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-iodoprop-2-en-1-ol
CID 23656042
methyl (E)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-4-hydroxybut-2-enoate
CID 71732531
(2S,3R)-2-(carbonofluoridoylamino)-3-[(2R)-5,5,6,6-tetramethyl-1,4-dioxan-2-yl]butanoic acid
CID 155469996
CID 59269723
CID 59269723
3-(1-nitropropan-2-yl)-1,4-dioxaspiro[4.5]decane
CID 604101
(2S)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-hydroxyacetonitrile
CID 101092825
tert-butyl (3R)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-enoate
CID 101403885
methyl (5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)-3-methylidenepentanoate
CID 139210733
[(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl] acetate
CID 102479753
1-[[(S)-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-hydroxymethyl]-(1-hydroxypropyl)phosphoryl]propan-1-ol
CID 102046626
N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-propan-2-yloxamide
CID 7647064
(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]pentan-1-ol
CID 10353745

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-(methylamino)butanoic acid?
The IUPAC name of (2S,3R)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-(methylamino)butanoic acid (CID 139555972) is (2S,3R)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-(methylamino)butanoic acid.
What is the SMILES notation for (2S,3R)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-(methylamino)butanoic acid?
The canonical SMILES for (2S,3R)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-(methylamino)butanoic acid is CN[C@H](C(=O)O)[C@@H](C)[C@@H]1COC2(CCCCC2)O1.
What is the InChIKey of (2S,3R)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-(methylamino)butanoic acid?
The InChIKey is LYIXIHMQKBGYKX-DCAQKATOSA-N. The full InChI is InChI=1S/C13H23NO4/c1-9(11(14-2)12(15)16)10-8-17-13(18-10)6-4-3-5-7-13/h9-11,14H,3-8H2,1-2H3,(H,15,16)/t9-,10-,11-/m0/s1.
What are the key properties of (2S,3R)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-(methylamino)butanoic acid?
(2S,3R)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-(methylamino)butanoic acid has a molecular weight of 257.33 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-(methylamino)butanoic acid is sourced from PubChem (CID 139555972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).