ethyl 4-amino-2-ethylcyclopentane-1-carboxylate;ethyl 4-(dibenzylamino)-2-ethylcyclopentane-1-carboxylate

C34H50N2O4 — CID 161133830

IUPACethyl 4-amino-2-ethylcyclopentane-1-carboxylate;ethyl 4-(dibenzylamino)-2-ethylcyclopentane-1-carboxylate
SMILESCCOC(=O)C1CC(N(Cc2ccccc2)Cc2ccccc2)CC1CC.CCOC(=O)C1CC(N)CC1CC
InChIInChI=1S/C24H31NO2.C10H19NO2/c1-3-21-15-22(16-23(21)24(26)27-4-2)25(17-19-11-7-5-8-12-19)18-20-13-9-6-10-14-20;1-3-7-5-8(11)6-9(7)10(12)13-4-2/h5-14,21-23H,3-4,15-18H2,1-2H3;7-9H,3-6,11H2,1-2H3
InChIKeyUMNPETYXPKAEGG-UHFFFAOYSA-N
MW550.78 g/mol
LogP6.37
Rot. Bonds11

About ethyl 4-amino-2-ethylcyclopentane-1-carboxylate;ethyl 4-(dibenzylamino)-2-ethylcyclopentane-1-carboxylate

ethyl 4-amino-2-ethylcyclopentane-1-carboxylate;ethyl 4-(dibenzylamino)-2-ethylcyclopentane-1-carboxylate (PubChem CID 161133830) has the molecular formula C34H50N2O4 and a molecular weight of 550.78 g/mol. Its IUPAC name is ethyl 4-amino-2-ethylcyclopentane-1-carboxylate;ethyl 4-(dibenzylamino)-2-ethylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-ethylcyclopentane-1-carboxylate;ethyl 4-(dibenzylamino)-2-ethylcyclopentane-1-carboxylate
PubChem CID161133830
Molecular FormulaC34H50N2O4
Molecular Weight550.78 g/mol
Exact Mass550.38
IUPAC Nameethyl 4-amino-2-ethylcyclopentane-1-carboxylate;ethyl 4-(dibenzylamino)-2-ethylcyclopentane-1-carboxylate
SMILESCCOC(=O)C1CC(N(Cc2ccccc2)Cc2ccccc2)CC1CC.CCOC(=O)C1CC(N)CC1CC
InChIInChI=1S/C24H31NO2.C10H19NO2/c1-3-21-15-22(16-23(21)24(26)27-4-2)25(17-19-11-7-5-8-12-19)18-20-13-9-6-10-14-20;1-3-7-5-8(11)6-9(7)10(12)13-4-2/h5-14,21-23H,3-4,15-18H2,1-2H3;7-9H,3-6,11H2,1-2H3
InChIKeyUMNPETYXPKAEGG-UHFFFAOYSA-N
XLogP6.37
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.78
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-ethylcyclopentane-1-carboxylate;ethyl 4-(dibenzylamino)-2-ethylcyclopentane-1-carboxylate?
The IUPAC name of ethyl 4-amino-2-ethylcyclopentane-1-carboxylate;ethyl 4-(dibenzylamino)-2-ethylcyclopentane-1-carboxylate (CID 161133830) is ethyl 4-amino-2-ethylcyclopentane-1-carboxylate;ethyl 4-(dibenzylamino)-2-ethylcyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-ethylcyclopentane-1-carboxylate;ethyl 4-(dibenzylamino)-2-ethylcyclopentane-1-carboxylate?
The canonical SMILES for ethyl 4-amino-2-ethylcyclopentane-1-carboxylate;ethyl 4-(dibenzylamino)-2-ethylcyclopentane-1-carboxylate is CCOC(=O)C1CC(N(Cc2ccccc2)Cc2ccccc2)CC1CC.CCOC(=O)C1CC(N)CC1CC.
What is the InChIKey of ethyl 4-amino-2-ethylcyclopentane-1-carboxylate;ethyl 4-(dibenzylamino)-2-ethylcyclopentane-1-carboxylate?
The InChIKey is UMNPETYXPKAEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO2.C10H19NO2/c1-3-21-15-22(16-23(21)24(26)27-4-2)25(17-19-11-7-5-8-12-19)18-20-13-9-6-10-14-20;1-3-7-5-8(11)6-9(7)10(12)13-4-2/h5-14,21-23H,3-4,15-18H2,1-2H3;7-9H,3-6,11H2,1-2H3.
What are the key properties of ethyl 4-amino-2-ethylcyclopentane-1-carboxylate;ethyl 4-(dibenzylamino)-2-ethylcyclopentane-1-carboxylate?
ethyl 4-amino-2-ethylcyclopentane-1-carboxylate;ethyl 4-(dibenzylamino)-2-ethylcyclopentane-1-carboxylate has a molecular weight of 550.78 g/mol, XLogP of 6.37, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-ethylcyclopentane-1-carboxylate;ethyl 4-(dibenzylamino)-2-ethylcyclopentane-1-carboxylate is sourced from PubChem (CID 161133830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).