3-[(2S)-6-pyrrolidin-1-ium-1-ylhex-4-yn-2-yl]oxypropanenitrile

C13H21N2O+ — CID 2262382

IUPAC3-[(2S)-6-pyrrolidin-1-ium-1-ylhex-4-yn-2-yl]oxypropanenitrile
SMILESC[C@@H](CC#CC[NH+]1CCCC1)OCCC#N
InChIInChI=1S/C13H20N2O/c1-13(16-12-6-8-14)7-2-3-9-15-10-4-5-11-15/h13H,4-7,9-12H2,1H3/p+1/t13-/m0/s1
InChIKeyUMJOGSKUTCMTIE-ZDUSSCGKSA-O
MW221.32 g/mol
LogP0.38
Rot. Bonds5

About 3-[(2S)-6-pyrrolidin-1-ium-1-ylhex-4-yn-2-yl]oxypropanenitrile

3-[(2S)-6-pyrrolidin-1-ium-1-ylhex-4-yn-2-yl]oxypropanenitrile (PubChem CID 2262382) has the molecular formula C13H21N2O+ and a molecular weight of 221.32 g/mol. Its IUPAC name is 3-[(2S)-6-pyrrolidin-1-ium-1-ylhex-4-yn-2-yl]oxypropanenitrile.

Molecular Properties

Compound Name3-[(2S)-6-pyrrolidin-1-ium-1-ylhex-4-yn-2-yl]oxypropanenitrile
PubChem CID2262382
Molecular FormulaC13H21N2O+
Molecular Weight221.32 g/mol
Exact Mass221.16
IUPAC Name3-[(2S)-6-pyrrolidin-1-ium-1-ylhex-4-yn-2-yl]oxypropanenitrile
SMILESC[C@@H](CC#CC[NH+]1CCCC1)OCCC#N
InChIInChI=1S/C13H20N2O/c1-13(16-12-6-8-14)7-2-3-9-15-10-4-5-11-15/h13H,4-7,9-12H2,1H3/p+1/t13-/m0/s1
InChIKeyUMJOGSKUTCMTIE-ZDUSSCGKSA-O
XLogP0.38
TPSA37.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(2S)-6-pyrrolidin-1-ylhex-4-yn-2-yl]oxypropanenitrile
CID 2262381
3-(1-bromoethoxy)propanenitrile
CID 151174182
3-[1-(2-cyanoethoxy)ethoxy]propanenitrile;3-methoxypropanenitrile
CID 86745402
(2S)-6-morpholin-4-ium-4-ylhex-4-yn-2-ol
CID 7272440
2-cyanoethoxy-[di(propan-2-yl)amino]-dihydroxyphosphanium
CID 57227834
3-but-3-enoxybutanenitrile
CID 114995189
3-[2-(2-methylpropoxy)ethoxy]propanenitrile
CID 106447606
(3S)-4-methoxy-3-methylbutanenitrile
CID 87592746
3-methylperoxypropanenitrile
CID 22946466
3-bis(propan-2-ylamino)phosphanyloxypropanenitrile
CID 10013594
3-methoxypropanenitrile
CID 161061289
2-cyanoethyl 2-formyloxypropanoate
CID 88550759

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-6-pyrrolidin-1-ium-1-ylhex-4-yn-2-yl]oxypropanenitrile?
The IUPAC name of 3-[(2S)-6-pyrrolidin-1-ium-1-ylhex-4-yn-2-yl]oxypropanenitrile (CID 2262382) is 3-[(2S)-6-pyrrolidin-1-ium-1-ylhex-4-yn-2-yl]oxypropanenitrile.
What is the SMILES notation for 3-[(2S)-6-pyrrolidin-1-ium-1-ylhex-4-yn-2-yl]oxypropanenitrile?
The canonical SMILES for 3-[(2S)-6-pyrrolidin-1-ium-1-ylhex-4-yn-2-yl]oxypropanenitrile is C[C@@H](CC#CC[NH+]1CCCC1)OCCC#N.
What is the InChIKey of 3-[(2S)-6-pyrrolidin-1-ium-1-ylhex-4-yn-2-yl]oxypropanenitrile?
The InChIKey is UMJOGSKUTCMTIE-ZDUSSCGKSA-O. The full InChI is InChI=1S/C13H20N2O/c1-13(16-12-6-8-14)7-2-3-9-15-10-4-5-11-15/h13H,4-7,9-12H2,1H3/p+1/t13-/m0/s1.
What are the key properties of 3-[(2S)-6-pyrrolidin-1-ium-1-ylhex-4-yn-2-yl]oxypropanenitrile?
3-[(2S)-6-pyrrolidin-1-ium-1-ylhex-4-yn-2-yl]oxypropanenitrile has a molecular weight of 221.32 g/mol, XLogP of 0.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-6-pyrrolidin-1-ium-1-ylhex-4-yn-2-yl]oxypropanenitrile is sourced from PubChem (CID 2262382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).