[(2R)-1-chloro-3-cyanopropan-2-yl] butanoate

C8H12ClNO2 — CID 101129195

IUPAC[(2R)-1-chloro-3-cyanopropan-2-yl] butanoate
SMILESCCCC(=O)O[C@@H](CCl)CC#N
InChIInChI=1S/C8H12ClNO2/c1-2-3-8(11)12-7(6-9)4-5-10/h7H,2-4,6H2,1H3/t7-/m1/s1
InChIKeyANIFCCIMSBMJFW-SSDOTTSWSA-N
MW189.64 g/mol
LogP1.85
Rot. Bonds5

About [(2R)-1-chloro-3-cyanopropan-2-yl] butanoate

[(2R)-1-chloro-3-cyanopropan-2-yl] butanoate (PubChem CID 101129195) has the molecular formula C8H12ClNO2 and a molecular weight of 189.64 g/mol. Its IUPAC name is [(2R)-1-chloro-3-cyanopropan-2-yl] butanoate.

Molecular Properties

Compound Name[(2R)-1-chloro-3-cyanopropan-2-yl] butanoate
PubChem CID101129195
Molecular FormulaC8H12ClNO2
Molecular Weight189.64 g/mol
Exact Mass189.06
IUPAC Name[(2R)-1-chloro-3-cyanopropan-2-yl] butanoate
SMILESCCCC(=O)O[C@@H](CCl)CC#N
InChIInChI=1S/C8H12ClNO2/c1-2-3-8(11)12-7(6-9)4-5-10/h7H,2-4,6H2,1H3/t7-/m1/s1
InChIKeyANIFCCIMSBMJFW-SSDOTTSWSA-N
XLogP1.85
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.64
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chlorobutan-2-yl 2-hydroxyacetate
CID 174642743
(1-chloro-3-hydroxypropan-2-yl) dodecanoate
CID 71749760
[(2R)-1-chloro-3-hydroxypropan-2-yl] hexadecanoate
CID 95858731
acetonitrile;chloromethyl butanoate
CID 175291971
[(2S)-3-chloro-2-dodecanoyloxypropyl] dodecanoate
CID 169434573
(1-chloro-4-oxo-4-propoxybutan-2-yl) pentanoate
CID 139957417
(3-chloro-2-(1,2-13C2)hexadecanoyloxy(213C)propyl) (1,2-13C2)hexadecanoate
CID 71314102
[(2S)-3-chloro-2-tetradecanoyloxypropyl] tetradecanoate
CID 125340973
1-cyanopropan-2-yl 2-chloroacetate
CID 14815419
pentadecan-8-yl butanoate
CID 164875629
[(2S)-2-butanoyloxybutyl] butanoate
CID 129404084
[2-butanoyloxy-3-[2,3-di(butanoyloxy)propoxy]propyl] butanoate
CID 551549

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-chloro-3-cyanopropan-2-yl] butanoate?
The IUPAC name of [(2R)-1-chloro-3-cyanopropan-2-yl] butanoate (CID 101129195) is [(2R)-1-chloro-3-cyanopropan-2-yl] butanoate.
What is the SMILES notation for [(2R)-1-chloro-3-cyanopropan-2-yl] butanoate?
The canonical SMILES for [(2R)-1-chloro-3-cyanopropan-2-yl] butanoate is CCCC(=O)O[C@@H](CCl)CC#N.
What is the InChIKey of [(2R)-1-chloro-3-cyanopropan-2-yl] butanoate?
The InChIKey is ANIFCCIMSBMJFW-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H12ClNO2/c1-2-3-8(11)12-7(6-9)4-5-10/h7H,2-4,6H2,1H3/t7-/m1/s1.
What are the key properties of [(2R)-1-chloro-3-cyanopropan-2-yl] butanoate?
[(2R)-1-chloro-3-cyanopropan-2-yl] butanoate has a molecular weight of 189.64 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-chloro-3-cyanopropan-2-yl] butanoate is sourced from PubChem (CID 101129195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).