ethane;(1S,5R)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile

C15H28N2O — CID 177009993

IUPACethane;(1S,5R)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile
SMILESCC.CC.N#CC1[C@H]2CN(CC3(CO)CC3)C[C@@H]12
InChIInChI=1S/C11H16N2O.2C2H6/c12-3-8-9-4-13(5-10(8)9)6-11(7-14)1-2-11;2*1-2/h8-10,14H,1-2,4-7H2;2*1-2H3/t8?,9-,10+;;
InChIKeyIQEUDSYKNVJDEQ-HCTPHCRZSA-N
MW252.40 g/mol
LogP2.51
Rot. Bonds3

About ethane;(1S,5R)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile

ethane;(1S,5R)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile (PubChem CID 177009993) has the molecular formula C15H28N2O and a molecular weight of 252.40 g/mol. Its IUPAC name is ethane;(1S,5R)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile.

Molecular Properties

Compound Nameethane;(1S,5R)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile
PubChem CID177009993
Molecular FormulaC15H28N2O
Molecular Weight252.40 g/mol
Exact Mass252.22
IUPAC Nameethane;(1S,5R)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile
SMILESCC.CC.N#CC1[C@H]2CN(CC3(CO)CC3)C[C@@H]12
InChIInChI=1S/C11H16N2O.2C2H6/c12-3-8-9-4-13(5-10(8)9)6-11(7-14)1-2-11;2*1-2/h8-10,14H,1-2,4-7H2;2*1-2H3/t8?,9-,10+;;
InChIKeyIQEUDSYKNVJDEQ-HCTPHCRZSA-N
XLogP2.51
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethane;(1S,5R)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile with MolForge

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Related Compounds

[1-[(2,6-dimethylmorpholin-4-yl)methyl]cyclopropyl]methanol;ethane
CID 177216803
[1-[(3,4-dimethylpyrrolidin-1-yl)methyl]cyclopentyl]methanol
CID 79184222
ethane;[1-[(3-fluoro-4-methoxypyrrolidin-1-yl)methyl]cyclopropyl]methanol
CID 176926700
[1-[[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]methyl]cyclopropyl]methanol
CID 177326111
[1-[(3,4-dimethylpyrrolidin-1-yl)methyl]cyclohexyl]methanol
CID 79183947
1-[[1-(hydroxymethyl)cyclopentyl]methyl]pyrrolidine-3,4-diol
CID 106674244
[1-[(3,5-dimethylpiperidin-1-yl)methyl]cyclohexyl]methanol
CID 55055320
[1-[(4-methylpiperidin-1-yl)methyl]cyclopropyl]methanol
CID 82111584
[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methanol
CID 82111602
[1-(selenomorpholin-4-ylmethyl)cyclopropyl]methanol
CID 171479158
[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methanol
CID 155348589
[1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)cyclohexyl]methanol
CID 113336189

Frequently Asked Questions

What is the IUPAC name of ethane;(1S,5R)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile?
The IUPAC name of ethane;(1S,5R)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile (CID 177009993) is ethane;(1S,5R)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile.
What is the SMILES notation for ethane;(1S,5R)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile?
The canonical SMILES for ethane;(1S,5R)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile is CC.CC.N#CC1[C@H]2CN(CC3(CO)CC3)C[C@@H]12.
What is the InChIKey of ethane;(1S,5R)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile?
The InChIKey is IQEUDSYKNVJDEQ-HCTPHCRZSA-N. The full InChI is InChI=1S/C11H16N2O.2C2H6/c12-3-8-9-4-13(5-10(8)9)6-11(7-14)1-2-11;2*1-2/h8-10,14H,1-2,4-7H2;2*1-2H3/t8?,9-,10+;;.
What are the key properties of ethane;(1S,5R)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile?
ethane;(1S,5R)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile has a molecular weight of 252.40 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1S,5R)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile is sourced from PubChem (CID 177009993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).