[(1S)-1-cyano-3-methylbutyl] propanoate

C9H15NO2 — CID 131848943

IUPAC[(1S)-1-cyano-3-methylbutyl] propanoate
SMILESCCC(=O)O[C@H](C#N)CC(C)C
InChIInChI=1S/C9H15NO2/c1-4-9(11)12-8(6-10)5-7(2)3/h7-8H,4-5H2,1-3H3/t8-/m0/s1
InChIKeyGUDXCQRVVLUKTC-QMMMGPOBSA-N
MW169.22 g/mol
LogP1.88
Rot. Bonds4

About [(1S)-1-cyano-3-methylbutyl] propanoate

[(1S)-1-cyano-3-methylbutyl] propanoate (PubChem CID 131848943) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is [(1S)-1-cyano-3-methylbutyl] propanoate.

Molecular Properties

Compound Name[(1S)-1-cyano-3-methylbutyl] propanoate
PubChem CID131848943
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name[(1S)-1-cyano-3-methylbutyl] propanoate
SMILESCCC(=O)O[C@H](C#N)CC(C)C
InChIInChI=1S/C9H15NO2/c1-4-9(11)12-8(6-10)5-7(2)3/h7-8H,4-5H2,1-3H3/t8-/m0/s1
InChIKeyGUDXCQRVVLUKTC-QMMMGPOBSA-N
XLogP1.88
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1S)-1-cyano-3-methylbutyl] propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S)-1-cyano-3-methylbutyl] ethyl carbonate
CID 102577018
[(1S)-1-cyanooctyl] propanoate
CID 71354114
3-propanoyloxybutan-2-yl propanoate
CID 14494224
2,4-dimethylpentan-3-yl propanoate;methane
CID 167541618
3,5,7,9,11-pentamethyldodecan-2-yl propanoate
CID 91265904
2-cyanopropyl propanoate
CID 126994397
(3,5-diacetyloxy-5-cyanopentan-2-yl) acetate
CID 603543
propan-2-one;propan-2-yl propanoate
CID 161266557
[(2R)-5-methylhexan-2-yl] propanoate
CID 10877606
2-(2-ethoxyethoxy)-4-methylpentanenitrile
CID 10997736
1-cyanoethyl 2-(3-amino-2-ethyl-4-oxoazetidin-1-yl)acetate
CID 70456852
[(1S)-1-cyanoethyl] (3S)-3-(aminomethyl)-5-methylhexanoate
CID 125421988

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyano-3-methylbutyl] propanoate?
The IUPAC name of [(1S)-1-cyano-3-methylbutyl] propanoate (CID 131848943) is [(1S)-1-cyano-3-methylbutyl] propanoate.
What is the SMILES notation for [(1S)-1-cyano-3-methylbutyl] propanoate?
The canonical SMILES for [(1S)-1-cyano-3-methylbutyl] propanoate is CCC(=O)O[C@H](C#N)CC(C)C.
What is the InChIKey of [(1S)-1-cyano-3-methylbutyl] propanoate?
The InChIKey is GUDXCQRVVLUKTC-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H15NO2/c1-4-9(11)12-8(6-10)5-7(2)3/h7-8H,4-5H2,1-3H3/t8-/m0/s1.
What are the key properties of [(1S)-1-cyano-3-methylbutyl] propanoate?
[(1S)-1-cyano-3-methylbutyl] propanoate has a molecular weight of 169.22 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyano-3-methylbutyl] propanoate is sourced from PubChem (CID 131848943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).