1-(cyclopropylmethyl)-3-hydroxyazetidine-3-carbonitrile;ethane;1-(2-methylhex-3-yn-2-yl)pyrrolidine

C21H37N3O — CID 156648450

IUPAC1-(cyclopropylmethyl)-3-hydroxyazetidine-3-carbonitrile;ethane;1-(2-methylhex-3-yn-2-yl)pyrrolidine
SMILESCC.CCC#CC(C)(C)N1CCCC1.N#CC1(O)CN(CC2CC2)C1
InChIInChI=1S/C11H19N.C8H12N2O.C2H6/c1-4-5-8-11(2,3)12-9-6-7-10-12;9-4-8(11)5-10(6-8)3-7-1-2-7;1-2/h4,6-7,9-10H2,1-3H3;7,11H,1-3,5-6H2;1-2H3
InChIKeyWCHLRKNMHXPQSC-UHFFFAOYSA-N
MW347.55 g/mol
LogP3.27
Rot. Bonds3

About 1-(cyclopropylmethyl)-3-hydroxyazetidine-3-carbonitrile;ethane;1-(2-methylhex-3-yn-2-yl)pyrrolidine

1-(cyclopropylmethyl)-3-hydroxyazetidine-3-carbonitrile;ethane;1-(2-methylhex-3-yn-2-yl)pyrrolidine (PubChem CID 156648450) has the molecular formula C21H37N3O and a molecular weight of 347.55 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-hydroxyazetidine-3-carbonitrile;ethane;1-(2-methylhex-3-yn-2-yl)pyrrolidine.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-hydroxyazetidine-3-carbonitrile;ethane;1-(2-methylhex-3-yn-2-yl)pyrrolidine
PubChem CID156648450
Molecular FormulaC21H37N3O
Molecular Weight347.55 g/mol
Exact Mass347.29
IUPAC Name1-(cyclopropylmethyl)-3-hydroxyazetidine-3-carbonitrile;ethane;1-(2-methylhex-3-yn-2-yl)pyrrolidine
SMILESCC.CCC#CC(C)(C)N1CCCC1.N#CC1(O)CN(CC2CC2)C1
InChIInChI=1S/C11H19N.C8H12N2O.C2H6/c1-4-5-8-11(2,3)12-9-6-7-10-12;9-4-8(11)5-10(6-8)3-7-1-2-7;1-2/h4,6-7,9-10H2,1-3H3;7,11H,1-3,5-6H2;1-2H3
InChIKeyWCHLRKNMHXPQSC-UHFFFAOYSA-N
XLogP3.27
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.55
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butanenitrile
CID 65251719
1-(cyclohexylmethyl)piperidine;ethane;ethanol
CID 143571293
2,2-dimethyl-3-oxo-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propanenitrile
CID 63007703
1-tert-butyl-5-[(1-tert-butylpiperidin-4-yl)methyl]-1,5-diazocane
CID 146549054
1-tert-butyl-3-but-1-ynylazetidin-3-ol
CID 156648541
2-(3-ethyl-3-hydroxypyrrolidin-1-yl)-2-methylpropanenitrile
CID 126993052
1-ethyl-4-hydroxypiperidine-4-carbonitrile
CID 43436600
1-(cyclopropylmethyl)-4-methylpiperidin-4-ol
CID 114286475
(2S)-2-amino-1-[4-(cyclopropylmethyl)piperazin-1-yl]propan-2-ol
CID 140587728
ethane;6-ethyl-2-[(1-ethylpiperidin-4-yl)methyl]-2,6-diazaspiro[3.3]heptane
CID 156885432
ethane;1-[4-[(4-hex-3-ynoxypiperidin-1-yl)methyl]cyclohexyl]propan-1-one
CID 176683543
tert-butyl 4-cyano-4-(cyclopropylmethyl)piperidine-1-carboxylate
CID 57425738

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3-hydroxyazetidine-3-carbonitrile;ethane;1-(2-methylhex-3-yn-2-yl)pyrrolidine?
The IUPAC name of 1-(cyclopropylmethyl)-3-hydroxyazetidine-3-carbonitrile;ethane;1-(2-methylhex-3-yn-2-yl)pyrrolidine (CID 156648450) is 1-(cyclopropylmethyl)-3-hydroxyazetidine-3-carbonitrile;ethane;1-(2-methylhex-3-yn-2-yl)pyrrolidine.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-hydroxyazetidine-3-carbonitrile;ethane;1-(2-methylhex-3-yn-2-yl)pyrrolidine?
The canonical SMILES for 1-(cyclopropylmethyl)-3-hydroxyazetidine-3-carbonitrile;ethane;1-(2-methylhex-3-yn-2-yl)pyrrolidine is CC.CCC#CC(C)(C)N1CCCC1.N#CC1(O)CN(CC2CC2)C1.
What is the InChIKey of 1-(cyclopropylmethyl)-3-hydroxyazetidine-3-carbonitrile;ethane;1-(2-methylhex-3-yn-2-yl)pyrrolidine?
The InChIKey is WCHLRKNMHXPQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N.C8H12N2O.C2H6/c1-4-5-8-11(2,3)12-9-6-7-10-12;9-4-8(11)5-10(6-8)3-7-1-2-7;1-2/h4,6-7,9-10H2,1-3H3;7,11H,1-3,5-6H2;1-2H3.
What are the key properties of 1-(cyclopropylmethyl)-3-hydroxyazetidine-3-carbonitrile;ethane;1-(2-methylhex-3-yn-2-yl)pyrrolidine?
1-(cyclopropylmethyl)-3-hydroxyazetidine-3-carbonitrile;ethane;1-(2-methylhex-3-yn-2-yl)pyrrolidine has a molecular weight of 347.55 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3-hydroxyazetidine-3-carbonitrile;ethane;1-(2-methylhex-3-yn-2-yl)pyrrolidine is sourced from PubChem (CID 156648450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).