(4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-cyano-2-propan-2-ylbutanoic acid

C14H27NO3Si — CID 87076440

IUPAC(4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-cyano-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C[C@@H](C#N)O[Si](C)(C)C(C)(C)C)C(=O)O
InChIInChI=1S/C14H27NO3Si/c1-10(2)12(13(16)17)8-11(9-15)18-19(6,7)14(3,4)5/h10-12H,8H2,1-7H3,(H,16,17)/t11-,12?/m0/s1
InChIKeyRQSMSBVRMLFWIV-PXYINDEMSA-N
MW285.46 g/mol
LogP3.65
Rot. Bonds6

About (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-cyano-2-propan-2-ylbutanoic acid

(4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-cyano-2-propan-2-ylbutanoic acid (PubChem CID 87076440) has the molecular formula C14H27NO3Si and a molecular weight of 285.46 g/mol. Its IUPAC name is (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-cyano-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name(4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-cyano-2-propan-2-ylbutanoic acid
PubChem CID87076440
Molecular FormulaC14H27NO3Si
Molecular Weight285.46 g/mol
Exact Mass285.18
IUPAC Name(4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-cyano-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C[C@@H](C#N)O[Si](C)(C)C(C)(C)C)C(=O)O
InChIInChI=1S/C14H27NO3Si/c1-10(2)12(13(16)17)8-11(9-15)18-19(6,7)14(3,4)5/h10-12H,8H2,1-7H3,(H,16,17)/t11-,12?/m0/s1
InChIKeyRQSMSBVRMLFWIV-PXYINDEMSA-N
XLogP3.65
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.46
LogP ≤ 53.65
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

(2S)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enenitrile
CID 11687136
(2R)-2-[tert-butyl(dimethyl)silyl]oxypropanoic acid
CID 14358757
2-[tert-butyl(dimethyl)silyl]oxy-3-methylpentanoic acid
CID 14412199
(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanenitrile
CID 11009699
(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethylhexanoic acid
CID 59132379
2-[tert-butyl(dimethyl)silyl]oxytetradeca-6,12-diynenitrile
CID 135071982
(2R)-2-[tert-butyl(dimethyl)silyl]oxybutanoic acid
CID 87507546
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoic acid
CID 100971723
(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-bis(methylamino)pentanoic acid
CID 59831403
tert-butyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-cyano-4-methylpentan-2-yl]carbamate
CID 58760245
1-[tert-butyl(dimethyl)silyl]oxyethylcarbamic acid
CID 175475346
4-[tert-butyl(dimethyl)silyl]oxyheptane-2,6-dione
CID 123783100

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-cyano-2-propan-2-ylbutanoic acid?
The IUPAC name of (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-cyano-2-propan-2-ylbutanoic acid (CID 87076440) is (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-cyano-2-propan-2-ylbutanoic acid.
What is the SMILES notation for (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-cyano-2-propan-2-ylbutanoic acid?
The canonical SMILES for (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-cyano-2-propan-2-ylbutanoic acid is CC(C)C(C[C@@H](C#N)O[Si](C)(C)C(C)(C)C)C(=O)O.
What is the InChIKey of (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-cyano-2-propan-2-ylbutanoic acid?
The InChIKey is RQSMSBVRMLFWIV-PXYINDEMSA-N. The full InChI is InChI=1S/C14H27NO3Si/c1-10(2)12(13(16)17)8-11(9-15)18-19(6,7)14(3,4)5/h10-12H,8H2,1-7H3,(H,16,17)/t11-,12?/m0/s1.
What are the key properties of (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-cyano-2-propan-2-ylbutanoic acid?
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-cyano-2-propan-2-ylbutanoic acid has a molecular weight of 285.46 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-cyano-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 87076440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).