trans-(2R,4R)-4-[[benzyl(2-hydroxyethyl)amino]methyl]-2-prop-2-ynylcyclopentan-1-one

C18H23NO2 — CID 159517709

IUPACtrans-(2R,4R)-4-[[benzyl(2-hydroxyethyl)amino]methyl]-2-prop-2-ynylcyclopentan-1-one
SMILESC#CC[C@H]1C[C@@H](CN(CCO)Cc2ccccc2)CC1=O
InChIInChI=1S/C18H23NO2/c1-2-6-17-11-16(12-18(17)21)14-19(9-10-20)13-15-7-4-3-5-8-15/h1,3-5,7-8,16-17,20H,6,9-14H2/t16-,17+/m1/s1
InChIKeyDSFGGUXIYNQGHN-SJORKVTESA-N
MW285.39 g/mol
LogP2.10
Rot. Bonds7

About trans-(2R,4R)-4-[[benzyl(2-hydroxyethyl)amino]methyl]-2-prop-2-ynylcyclopentan-1-one

trans-(2R,4R)-4-[[benzyl(2-hydroxyethyl)amino]methyl]-2-prop-2-ynylcyclopentan-1-one (PubChem CID 159517709) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is trans-(2R,4R)-4-[[benzyl(2-hydroxyethyl)amino]methyl]-2-prop-2-ynylcyclopentan-1-one.

Molecular Properties

Compound Nametrans-(2R,4R)-4-[[benzyl(2-hydroxyethyl)amino]methyl]-2-prop-2-ynylcyclopentan-1-one
PubChem CID159517709
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Nametrans-(2R,4R)-4-[[benzyl(2-hydroxyethyl)amino]methyl]-2-prop-2-ynylcyclopentan-1-one
SMILESC#CC[C@H]1C[C@@H](CN(CCO)Cc2ccccc2)CC1=O
InChIInChI=1S/C18H23NO2/c1-2-6-17-11-16(12-18(17)21)14-19(9-10-20)13-15-7-4-3-5-8-15/h1,3-5,7-8,16-17,20H,6,9-14H2/t16-,17+/m1/s1
InChIKeyDSFGGUXIYNQGHN-SJORKVTESA-N
XLogP2.10
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[[benzyl(2-hydroxyethyl)amino]methyl]-3-prop-2-ynylpyrrolidin-2-one
CID 175110365
(5R)-5-[[benzyl(2-hydroxyethyl)amino]methyl]pyrrolidin-2-one
CID 66865389
3-[[benzyl(2-hydroxyethyl)amino]methyl]oxan-4-one
CID 103057747
5-[[benzyl(2-hydroxyethyl)amino]methyl]-1,3-oxazolidin-2-one
CID 60706787
3-[benzyl(2-hydroxyethyl)amino]propanoic acid
CID 43841843
2-[[benzyl(2-hydroxyethyl)amino]methyl]piperidine-1-carboxylic acid
CID 175063335
2-[benzyl(2-fluoroethyl)amino]ethanol
CID 80601443
1-[benzyl(2-hydroxyethyl)amino]propan-2-one
CID 20674857
1-[benzyl(2-hydroxyethyl)amino]-3-methylbutan-2-one
CID 79395191
2-[benzyl-[(4-fluorophenyl)methyl]amino]ethanol
CID 14800643
2-[benzyl-[(2,6-dichlorophenyl)methyl]amino]ethanol
CID 6456340
2-[bis(2-hydroxyethyl)amino]ethanol;N,N-dimethyl-1-phenylmethanamine
CID 67016805

Frequently Asked Questions

What is the IUPAC name of trans-(2R,4R)-4-[[benzyl(2-hydroxyethyl)amino]methyl]-2-prop-2-ynylcyclopentan-1-one?
The IUPAC name of trans-(2R,4R)-4-[[benzyl(2-hydroxyethyl)amino]methyl]-2-prop-2-ynylcyclopentan-1-one (CID 159517709) is trans-(2R,4R)-4-[[benzyl(2-hydroxyethyl)amino]methyl]-2-prop-2-ynylcyclopentan-1-one.
What is the SMILES notation for trans-(2R,4R)-4-[[benzyl(2-hydroxyethyl)amino]methyl]-2-prop-2-ynylcyclopentan-1-one?
The canonical SMILES for trans-(2R,4R)-4-[[benzyl(2-hydroxyethyl)amino]methyl]-2-prop-2-ynylcyclopentan-1-one is C#CC[C@H]1C[C@@H](CN(CCO)Cc2ccccc2)CC1=O.
What is the InChIKey of trans-(2R,4R)-4-[[benzyl(2-hydroxyethyl)amino]methyl]-2-prop-2-ynylcyclopentan-1-one?
The InChIKey is DSFGGUXIYNQGHN-SJORKVTESA-N. The full InChI is InChI=1S/C18H23NO2/c1-2-6-17-11-16(12-18(17)21)14-19(9-10-20)13-15-7-4-3-5-8-15/h1,3-5,7-8,16-17,20H,6,9-14H2/t16-,17+/m1/s1.
What are the key properties of trans-(2R,4R)-4-[[benzyl(2-hydroxyethyl)amino]methyl]-2-prop-2-ynylcyclopentan-1-one?
trans-(2R,4R)-4-[[benzyl(2-hydroxyethyl)amino]methyl]-2-prop-2-ynylcyclopentan-1-one has a molecular weight of 285.39 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,4R)-4-[[benzyl(2-hydroxyethyl)amino]methyl]-2-prop-2-ynylcyclopentan-1-one is sourced from PubChem (CID 159517709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).