ethyl 2-benzyl-5-butoxy-4-methylpyrazolidine-1-carboxylate

C18H28N2O3 — CID 134924570

IUPACethyl 2-benzyl-5-butoxy-4-methylpyrazolidine-1-carboxylate
SMILESCCCCOC1C(C)CN(Cc2ccccc2)N1C(=O)OCC
InChIInChI=1S/C18H28N2O3/c1-4-6-12-23-17-15(3)13-19(20(17)18(21)22-5-2)14-16-10-8-7-9-11-16/h7-11,15,17H,4-6,12-14H2,1-3H3
InChIKeyYUJKHEBQUBUXJX-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.65
Rot. Bonds7

About ethyl 2-benzyl-5-butoxy-4-methylpyrazolidine-1-carboxylate

ethyl 2-benzyl-5-butoxy-4-methylpyrazolidine-1-carboxylate (PubChem CID 134924570) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is ethyl 2-benzyl-5-butoxy-4-methylpyrazolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzyl-5-butoxy-4-methylpyrazolidine-1-carboxylate
PubChem CID134924570
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Nameethyl 2-benzyl-5-butoxy-4-methylpyrazolidine-1-carboxylate
SMILESCCCCOC1C(C)CN(Cc2ccccc2)N1C(=O)OCC
InChIInChI=1S/C18H28N2O3/c1-4-6-12-23-17-15(3)13-19(20(17)18(21)22-5-2)14-16-10-8-7-9-11-16/h7-11,15,17H,4-6,12-14H2,1-3H3
InChIKeyYUJKHEBQUBUXJX-UHFFFAOYSA-N
XLogP3.65
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(Dimethylamino)butyl benzyl(methyl)carbamate
CID 44570008
(1-benzylpiperidin-3-yl)methyl N-ethyl-N-methylcarbamate
CID 162670599
(1-benzylpiperidin-4-yl)methyl N-ethyl-N-methylcarbamate
CID 162677004
(4S)-3-benzyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10704100
Ethyl 2-benzyl-5-phenylpyrazolidine-1-carboxylate
CID 85607772
1-O-ethyl 4-O-methyl 2-benzylpyrazolidine-1,4-dicarboxylate
CID 101833989
Ethyl benzyl(nitroso)carbamate
CID 13172936
Diethyl 3-phenethyl-4-vinyl-pyrazolidine-1,2-dicarboxylate
CID 394565
ethyl (3R)-3-[(dibenzylamino)methyl]-3-(fluoromethyl)pyrrolidine-1-carboxylate
CID 54312796
(S)-3-(N,N-Dibenzylaminomethyl)-1-ethoxycarbonyl-3-fluoromethylpyrrolidine
CID 54312797
butyl N-amino-N-[(2-fluorophenyl)methyl]carbamate
CID 57083594
Ethyl 3-[(dibenzylamino)methyl]-3-(fluoromethyl)pyrrolidine-1-carboxylate
CID 57166010

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-5-butoxy-4-methylpyrazolidine-1-carboxylate?
The IUPAC name of ethyl 2-benzyl-5-butoxy-4-methylpyrazolidine-1-carboxylate (CID 134924570) is ethyl 2-benzyl-5-butoxy-4-methylpyrazolidine-1-carboxylate.
What is the SMILES notation for ethyl 2-benzyl-5-butoxy-4-methylpyrazolidine-1-carboxylate?
The canonical SMILES for ethyl 2-benzyl-5-butoxy-4-methylpyrazolidine-1-carboxylate is CCCCOC1C(C)CN(Cc2ccccc2)N1C(=O)OCC.
What is the InChIKey of ethyl 2-benzyl-5-butoxy-4-methylpyrazolidine-1-carboxylate?
The InChIKey is YUJKHEBQUBUXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-4-6-12-23-17-15(3)13-19(20(17)18(21)22-5-2)14-16-10-8-7-9-11-16/h7-11,15,17H,4-6,12-14H2,1-3H3.
What are the key properties of ethyl 2-benzyl-5-butoxy-4-methylpyrazolidine-1-carboxylate?
ethyl 2-benzyl-5-butoxy-4-methylpyrazolidine-1-carboxylate has a molecular weight of 320.43 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-5-butoxy-4-methylpyrazolidine-1-carboxylate is sourced from PubChem (CID 134924570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).