3-[chloro-[[(2R,3S)-2-ethyl-5-tritiooxolan-3-yl]methyl]phosphanyl]oxypropanenitrile

C10H17ClNO2P — CID 59976665

IUPAC3-[chloro-[[(2R,3S)-2-ethyl-5-tritiooxolan-3-yl]methyl]phosphanyl]oxypropanenitrile
SMILES[3H]C1C[C@H](CP(Cl)OCCC#N)[C@@H](CC)O1
InChIInChI=1S/C10H17ClNO2P/c1-2-10-9(4-7-13-10)8-15(11)14-6-3-5-12/h9-10H,2-4,6-8H2,1H3/t9-,10-,15?/m1/s1/i7T/t7?,9-,10-,15?
InChIKeyOWRRXXVZAIKURY-HZQVYVPRSA-N
MW251.69 g/mol
LogP3.28
Rot. Bonds6

About 3-[chloro-[[(2R,3S)-2-ethyl-5-tritiooxolan-3-yl]methyl]phosphanyl]oxypropanenitrile

3-[chloro-[[(2R,3S)-2-ethyl-5-tritiooxolan-3-yl]methyl]phosphanyl]oxypropanenitrile (PubChem CID 59976665) has the molecular formula C10H17ClNO2P and a molecular weight of 251.69 g/mol. Its IUPAC name is 3-[chloro-[[(2R,3S)-2-ethyl-5-tritiooxolan-3-yl]methyl]phosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[chloro-[[(2R,3S)-2-ethyl-5-tritiooxolan-3-yl]methyl]phosphanyl]oxypropanenitrile
PubChem CID59976665
Molecular FormulaC10H17ClNO2P
Molecular Weight251.69 g/mol
Exact Mass251.08
IUPAC Name3-[chloro-[[(2R,3S)-2-ethyl-5-tritiooxolan-3-yl]methyl]phosphanyl]oxypropanenitrile
SMILES[3H]C1C[C@H](CP(Cl)OCCC#N)[C@@H](CC)O1
InChIInChI=1S/C10H17ClNO2P/c1-2-10-9(4-7-13-10)8-15(11)14-6-3-5-12/h9-10H,2-4,6-8H2,1H3/t9-,10-,15?/m1/s1/i7T/t7?,9-,10-,15?
InChIKeyOWRRXXVZAIKURY-HZQVYVPRSA-N
XLogP3.28
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.69
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[(2R,3R,5R)-2-ethyl-5-tritiooxolan-3-yl]oxy-[[(2R,3R,5S)-3-hydroxy-5-tritiooxolan-2-yl]methoxy]phosphinothioyl]oxypropanenitrile
CID 90707760
2-cyanoethoxy-[(2-ethyloxolan-3-yl)methyl]-oxophosphanium
CID 20586516
3-[chloro(methyl)phosphanyl]oxypropanenitrile
CID 20605747
2-cyanoethyl dipropan-2-yl phosphite
CID 22619650
N-[1-[(4S,5R)-4-[[chloro(2-cyanoethoxy)phosphanyl]methyl]-5-ethyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(4S,5R)-4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]methyl]-5-ethyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 91386603
3-[[di(propan-2-yl)amino]-[(3R,4R)-2-ethyl-4-hydroxy-5-methyloxolan-3-yl]oxyphosphanyl]oxypropanenitrile
CID 58590317
[(2R,5R)-2-ethyl-5-tritiooxolan-3-yl]oxy-methyl-oxophosphanium
CID 161244881
3-[2-cyanoethoxy(2-cyanoethyl)phosphanyl]oxypropanenitrile
CID 11770122
3-bis(propan-2-ylamino)phosphanyloxypropanenitrile
CID 10013594
3-[3-(2-ethylpyrrolidin-1-yl)propoxy-methylphosphanyl]oxypropanenitrile
CID 58048629
3-[4-(2-cyanoethoxy)cyclohexyl]oxypropanenitrile
CID 154323667
3-[1-(oxetan-3-yl)propoxy]propanenitrile
CID 70585110

Frequently Asked Questions

What is the IUPAC name of 3-[chloro-[[(2R,3S)-2-ethyl-5-tritiooxolan-3-yl]methyl]phosphanyl]oxypropanenitrile?
The IUPAC name of 3-[chloro-[[(2R,3S)-2-ethyl-5-tritiooxolan-3-yl]methyl]phosphanyl]oxypropanenitrile (CID 59976665) is 3-[chloro-[[(2R,3S)-2-ethyl-5-tritiooxolan-3-yl]methyl]phosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[chloro-[[(2R,3S)-2-ethyl-5-tritiooxolan-3-yl]methyl]phosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[chloro-[[(2R,3S)-2-ethyl-5-tritiooxolan-3-yl]methyl]phosphanyl]oxypropanenitrile is [3H]C1C[C@H](CP(Cl)OCCC#N)[C@@H](CC)O1.
What is the InChIKey of 3-[chloro-[[(2R,3S)-2-ethyl-5-tritiooxolan-3-yl]methyl]phosphanyl]oxypropanenitrile?
The InChIKey is OWRRXXVZAIKURY-HZQVYVPRSA-N. The full InChI is InChI=1S/C10H17ClNO2P/c1-2-10-9(4-7-13-10)8-15(11)14-6-3-5-12/h9-10H,2-4,6-8H2,1H3/t9-,10-,15?/m1/s1/i7T/t7?,9-,10-,15?.
What are the key properties of 3-[chloro-[[(2R,3S)-2-ethyl-5-tritiooxolan-3-yl]methyl]phosphanyl]oxypropanenitrile?
3-[chloro-[[(2R,3S)-2-ethyl-5-tritiooxolan-3-yl]methyl]phosphanyl]oxypropanenitrile has a molecular weight of 251.69 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro-[[(2R,3S)-2-ethyl-5-tritiooxolan-3-yl]methyl]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 59976665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).