(3S)-3-(1-acetylcyclopropyl)-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid

C14H26O4Si — CID 134917090

IUPAC(3S)-3-(1-acetylcyclopropyl)-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid
SMILESCC(=O)C1([C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C14H26O4Si/c1-10(15)14(7-8-14)11(9-12(16)17)18-19(5,6)13(2,3)4/h11H,7-9H2,1-6H3,(H,16,17)/t11-/m0/s1
InChIKeyKUEJWUNXQHABLV-NSHDSACASA-N
MW286.44 g/mol
LogP3.22
Rot. Bonds6

About (3S)-3-(1-acetylcyclopropyl)-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid

(3S)-3-(1-acetylcyclopropyl)-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid (PubChem CID 134917090) has the molecular formula C14H26O4Si and a molecular weight of 286.44 g/mol. Its IUPAC name is (3S)-3-(1-acetylcyclopropyl)-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid.

Molecular Properties

Compound Name(3S)-3-(1-acetylcyclopropyl)-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid
PubChem CID134917090
Molecular FormulaC14H26O4Si
Molecular Weight286.44 g/mol
Exact Mass286.16
IUPAC Name(3S)-3-(1-acetylcyclopropyl)-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid
SMILESCC(=O)C1([C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C14H26O4Si/c1-10(15)14(7-8-14)11(9-12(16)17)18-19(5,6)13(2,3)4/h11H,7-9H2,1-6H3,(H,16,17)/t11-/m0/s1
InChIKeyKUEJWUNXQHABLV-NSHDSACASA-N
XLogP3.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3s)-3-(Tert-butyl-dimethyl-silanyloxy)-4,4-dimethyl-5-oxo-heptanoic acid
CID 9966179
methyl (2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-oxohexanoate
CID 10935553
(2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-oxoheptanoic acid
CID 11460855
3-[Tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoic acid
CID 12080794
3-[Ethyl(dimethyl)silyl]oxy-3-(1-propanoylcyclobutyl)propanoic acid
CID 22244417
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoic acid
CID 57621523
3-[Tert-butyl(dimethyl)silyl]oxy-5-oxohexanoic acid
CID 57621524
1-[1-[Tert-butyl(dimethyl)silyl]oxypropyl]cyclopropane-1-carboxylic acid
CID 69958402
(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxoheptanoic acid
CID 87731325
(3R)-2-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-ethylpentanedioic acid
CID 91132868
(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoic acid
CID 132537412
3-[Tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-oxoheptanoic acid
CID 141091505

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1-acetylcyclopropyl)-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid?
The IUPAC name of (3S)-3-(1-acetylcyclopropyl)-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid (CID 134917090) is (3S)-3-(1-acetylcyclopropyl)-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid.
What is the SMILES notation for (3S)-3-(1-acetylcyclopropyl)-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid?
The canonical SMILES for (3S)-3-(1-acetylcyclopropyl)-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid is CC(=O)C1([C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)CC1.
What is the InChIKey of (3S)-3-(1-acetylcyclopropyl)-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid?
The InChIKey is KUEJWUNXQHABLV-NSHDSACASA-N. The full InChI is InChI=1S/C14H26O4Si/c1-10(15)14(7-8-14)11(9-12(16)17)18-19(5,6)13(2,3)4/h11H,7-9H2,1-6H3,(H,16,17)/t11-/m0/s1.
What are the key properties of (3S)-3-(1-acetylcyclopropyl)-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid?
(3S)-3-(1-acetylcyclopropyl)-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid has a molecular weight of 286.44 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1-acetylcyclopropyl)-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid is sourced from PubChem (CID 134917090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).