methyl 2-[(1S,2R,3R)-3-[3-(dimethylamino)propylamino]-2-pentylcyclopentyl]acetate

C18H36N2O2 — CID 7376375

IUPACmethyl 2-[(1S,2R,3R)-3-[3-(dimethylamino)propylamino]-2-pentylcyclopentyl]acetate
SMILESCCCCC[C@@H]1[C@H](CC(=O)OC)CC[C@H]1NCCCN(C)C
InChIInChI=1S/C18H36N2O2/c1-5-6-7-9-16-15(14-18(21)22-4)10-11-17(16)19-12-8-13-20(2)3/h15-17,19H,5-14H2,1-4H3/t15-,16+,17+/m0/s1
InChIKeyDITWSVCWNJUFDK-GVDBMIGSSA-N
MW312.50 g/mol
LogP3.07
Rot. Bonds11

About methyl 2-[(1S,2R,3R)-3-[3-(dimethylamino)propylamino]-2-pentylcyclopentyl]acetate

methyl 2-[(1S,2R,3R)-3-[3-(dimethylamino)propylamino]-2-pentylcyclopentyl]acetate (PubChem CID 7376375) has the molecular formula C18H36N2O2 and a molecular weight of 312.50 g/mol. Its IUPAC name is methyl 2-[(1S,2R,3R)-3-[3-(dimethylamino)propylamino]-2-pentylcyclopentyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,2R,3R)-3-[3-(dimethylamino)propylamino]-2-pentylcyclopentyl]acetate
PubChem CID7376375
Molecular FormulaC18H36N2O2
Molecular Weight312.50 g/mol
Exact Mass312.28
IUPAC Namemethyl 2-[(1S,2R,3R)-3-[3-(dimethylamino)propylamino]-2-pentylcyclopentyl]acetate
SMILESCCCCC[C@@H]1[C@H](CC(=O)OC)CC[C@H]1NCCCN(C)C
InChIInChI=1S/C18H36N2O2/c1-5-6-7-9-16-15(14-18(21)22-4)10-11-17(16)19-12-8-13-20(2)3/h15-17,19H,5-14H2,1-4H3/t15-,16+,17+/m0/s1
InChIKeyDITWSVCWNJUFDK-GVDBMIGSSA-N
XLogP3.07
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.50
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(1R,2S,3S)-3-hydroxy-2-pentylcyclopentyl]acetate
CID 11872416
methyl 2-[(1R,2R,3S)-3-hydroxy-2-pentylcyclopentyl]acetate
CID 7001548
methyl 2-[(1S,2S)-2-pentylcyclopentyl]acetate
CID 68845600
[3-[2-(2-dodecyltetradecoxy)-2-oxoethyl]-2-pentylcyclopentyl] 4-(dimethylamino)butanoate
CID 166495477
ethane-1,2-diol;methyl 2-[(1S,2S)-3-oxo-2-pentylcyclopentyl]acetate
CID 154944035
methyl 2-[3-(dimethylamino)propylamino]acetate
CID 28583744
ethyl (1R,4R,6S)-4-[3-(dimethylamino)propylamino]-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate
CID 11907472
ethyl (1R,4S,6R)-4-[3-(dimethylamino)propylamino]-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate
CID 11907466
methyl 9-[4-(dimethylamino)butanoyloxy]-16-(2-octylcyclopropyl)hexadecanoate
CID 71815404
methyl 2-[(1S,2S)-3-acetyloxyimino-2-pentylcyclopentyl]acetate
CID 124867076
methyl 2-[(1R,2R,3E)-3-acetyloxyimino-2-pentylcyclopentyl]acetate
CID 7074886
ethane;1-(3-hydroxy-2-pentylcyclopentyl)propan-2-one
CID 91218401

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2R,3R)-3-[3-(dimethylamino)propylamino]-2-pentylcyclopentyl]acetate?
The IUPAC name of methyl 2-[(1S,2R,3R)-3-[3-(dimethylamino)propylamino]-2-pentylcyclopentyl]acetate (CID 7376375) is methyl 2-[(1S,2R,3R)-3-[3-(dimethylamino)propylamino]-2-pentylcyclopentyl]acetate.
What is the SMILES notation for methyl 2-[(1S,2R,3R)-3-[3-(dimethylamino)propylamino]-2-pentylcyclopentyl]acetate?
The canonical SMILES for methyl 2-[(1S,2R,3R)-3-[3-(dimethylamino)propylamino]-2-pentylcyclopentyl]acetate is CCCCC[C@@H]1[C@H](CC(=O)OC)CC[C@H]1NCCCN(C)C.
What is the InChIKey of methyl 2-[(1S,2R,3R)-3-[3-(dimethylamino)propylamino]-2-pentylcyclopentyl]acetate?
The InChIKey is DITWSVCWNJUFDK-GVDBMIGSSA-N. The full InChI is InChI=1S/C18H36N2O2/c1-5-6-7-9-16-15(14-18(21)22-4)10-11-17(16)19-12-8-13-20(2)3/h15-17,19H,5-14H2,1-4H3/t15-,16+,17+/m0/s1.
What are the key properties of methyl 2-[(1S,2R,3R)-3-[3-(dimethylamino)propylamino]-2-pentylcyclopentyl]acetate?
methyl 2-[(1S,2R,3R)-3-[3-(dimethylamino)propylamino]-2-pentylcyclopentyl]acetate has a molecular weight of 312.50 g/mol, XLogP of 3.07, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,2R,3R)-3-[3-(dimethylamino)propylamino]-2-pentylcyclopentyl]acetate is sourced from PubChem (CID 7376375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).