pentyl 4-(3-pyrrolidin-1-ylpropoxy)pyrrolidine-2-carboxylate

C17H32N2O3 — CID 169203843

IUPACpentyl 4-(3-pyrrolidin-1-ylpropoxy)pyrrolidine-2-carboxylate
SMILESCCCCCOC(=O)C1CC(OCCCN2CCCC2)CN1
InChIInChI=1S/C17H32N2O3/c1-2-3-6-11-22-17(20)16-13-15(14-18-16)21-12-7-10-19-8-4-5-9-19/h15-16,18H,2-14H2,1H3
InChIKeyXCOKLXZEVPPKHH-UHFFFAOYSA-N
MW312.45 g/mol
LogP1.95
Rot. Bonds10

About pentyl 4-(3-pyrrolidin-1-ylpropoxy)pyrrolidine-2-carboxylate

pentyl 4-(3-pyrrolidin-1-ylpropoxy)pyrrolidine-2-carboxylate (PubChem CID 169203843) has the molecular formula C17H32N2O3 and a molecular weight of 312.45 g/mol. Its IUPAC name is pentyl 4-(3-pyrrolidin-1-ylpropoxy)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namepentyl 4-(3-pyrrolidin-1-ylpropoxy)pyrrolidine-2-carboxylate
PubChem CID169203843
Molecular FormulaC17H32N2O3
Molecular Weight312.45 g/mol
Exact Mass312.24
IUPAC Namepentyl 4-(3-pyrrolidin-1-ylpropoxy)pyrrolidine-2-carboxylate
SMILESCCCCCOC(=O)C1CC(OCCCN2CCCC2)CN1
InChIInChI=1S/C17H32N2O3/c1-2-3-6-11-22-17(20)16-13-15(14-18-16)21-12-7-10-19-8-4-5-9-19/h15-16,18H,2-14H2,1H3
InChIKeyXCOKLXZEVPPKHH-UHFFFAOYSA-N
XLogP1.95
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

octyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride
CID 70134324
pentyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate
CID 63842504
7-(4,4-diheptoxybutanoyloxy)heptyl 1-[5-(4,4-dioctoxybutanoyloxy)pentyl]-4-(3-pyrrolidin-1-ylpropoxy)pyrrolidine-2-carboxylate
CID 178117506
(2R,4R)-4-butoxypyrrolidine-2-carboxylic acid
CID 126667812
dodecyl 3-piperidin-1-ylpropanoate
CID 91554899
butyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate
CID 63843699
3-piperidin-1-ylpropyl N-octylcarbamate
CID 11417860
heptyl pyrrolidine-2-carboxylate
CID 14777077
octyl (2R)-piperidine-2-carboxylate
CID 11096763
[(8Z,11Z)-heptadeca-8,11-dienyl] 1-[4-(4,4-dioctoxybutanoyloxy)butyl]-4-(3-pyrrolidin-1-ylpropoxy)pyrrolidine-2-carboxylate
CID 177227089
undecyl 2,2-dimethyl-6-pyrrolidin-1-ylhexanoate
CID 170975773
1-[2-(azetidin-3-yloxy)ethyl]-4-pentylpiperazine;ethane
CID 156729324

Frequently Asked Questions

What is the IUPAC name of pentyl 4-(3-pyrrolidin-1-ylpropoxy)pyrrolidine-2-carboxylate?
The IUPAC name of pentyl 4-(3-pyrrolidin-1-ylpropoxy)pyrrolidine-2-carboxylate (CID 169203843) is pentyl 4-(3-pyrrolidin-1-ylpropoxy)pyrrolidine-2-carboxylate.
What is the SMILES notation for pentyl 4-(3-pyrrolidin-1-ylpropoxy)pyrrolidine-2-carboxylate?
The canonical SMILES for pentyl 4-(3-pyrrolidin-1-ylpropoxy)pyrrolidine-2-carboxylate is CCCCCOC(=O)C1CC(OCCCN2CCCC2)CN1.
What is the InChIKey of pentyl 4-(3-pyrrolidin-1-ylpropoxy)pyrrolidine-2-carboxylate?
The InChIKey is XCOKLXZEVPPKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O3/c1-2-3-6-11-22-17(20)16-13-15(14-18-16)21-12-7-10-19-8-4-5-9-19/h15-16,18H,2-14H2,1H3.
What are the key properties of pentyl 4-(3-pyrrolidin-1-ylpropoxy)pyrrolidine-2-carboxylate?
pentyl 4-(3-pyrrolidin-1-ylpropoxy)pyrrolidine-2-carboxylate has a molecular weight of 312.45 g/mol, XLogP of 1.95, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-(3-pyrrolidin-1-ylpropoxy)pyrrolidine-2-carboxylate is sourced from PubChem (CID 169203843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).