ethyl 3-[(4-chlorophenyl)methyl-ethylamino]pyrrolidine-1-carboxylate

C16H23ClN2O2 — CID 66758743

IUPACethyl 3-[(4-chlorophenyl)methyl-ethylamino]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N(CC)Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C16H23ClN2O2/c1-3-18(11-13-5-7-14(17)8-6-13)15-9-10-19(12-15)16(20)21-4-2/h5-8,15H,3-4,9-12H2,1-2H3
InChIKeyFMIVWGNZCYEJBN-UHFFFAOYSA-N
MW310.83 g/mol
LogP3.39
Rot. Bonds5

About ethyl 3-[(4-chlorophenyl)methyl-ethylamino]pyrrolidine-1-carboxylate

ethyl 3-[(4-chlorophenyl)methyl-ethylamino]pyrrolidine-1-carboxylate (PubChem CID 66758743) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.83 g/mol. Its IUPAC name is ethyl 3-[(4-chlorophenyl)methyl-ethylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-chlorophenyl)methyl-ethylamino]pyrrolidine-1-carboxylate
PubChem CID66758743
Molecular FormulaC16H23ClN2O2
Molecular Weight310.83 g/mol
Exact Mass310.14
IUPAC Nameethyl 3-[(4-chlorophenyl)methyl-ethylamino]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N(CC)Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C16H23ClN2O2/c1-3-18(11-13-5-7-14(17)8-6-13)15-9-10-19(12-15)16(20)21-4-2/h5-8,15H,3-4,9-12H2,1-2H3
InChIKeyFMIVWGNZCYEJBN-UHFFFAOYSA-N
XLogP3.39
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-chlorophenyl)methyl-(3-methoxy-3-oxopropyl)amino]pyrrolidine-1-carboxylic acid
CID 23136967
N-(4-chlorophenyl)-3-(diethylamino)pyrrolidine-1-carboxamide
CID 110446851
2-(4-chlorophenoxy)-1-[3-(diethylamino)pyrrolidin-1-yl]ethanone
CID 110442714
[4-[[(4-chlorophenyl)methyl-[(1-ethoxycarbonylpyrrolidin-3-yl)methyl]amino]methyl]phenyl]sulfanyl-methyl-oxoazanium
CID 160838637
tert-butyl (3S)-3-[ethyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]pyrrolidine-1-carboxylate
CID 156711364
ethyl 4-(4-chloro-N-[2-(4-methoxyphenyl)acetyl]anilino)piperidine-1-carboxylate
CID 23339060
ethane;ethyl 3-(dimethylamino)pyrrolidine-1-carboxylate
CID 162757671
ethyl 4-(4-chloroanilino)piperidine-1-carboxylate
CID 2846949
ethyl (3R)-3-[[1-(4-chlorophenyl)cyclopropyl]methylamino]pyrrolidine-1-carboxylate
CID 125435443
ethyl 2-[3-(diethylamino)pyrrolidin-1-yl]-2-oxoacetate
CID 63174646
(4-chloro-2-hydroxyphenyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone
CID 63528702
ethyl 4-[ethyl(methyl)amino]piperidine-1-carboxylate
CID 143591988

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-chlorophenyl)methyl-ethylamino]pyrrolidine-1-carboxylate?
The IUPAC name of ethyl 3-[(4-chlorophenyl)methyl-ethylamino]pyrrolidine-1-carboxylate (CID 66758743) is ethyl 3-[(4-chlorophenyl)methyl-ethylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl 3-[(4-chlorophenyl)methyl-ethylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for ethyl 3-[(4-chlorophenyl)methyl-ethylamino]pyrrolidine-1-carboxylate is CCOC(=O)N1CCC(N(CC)Cc2ccc(Cl)cc2)C1.
What is the InChIKey of ethyl 3-[(4-chlorophenyl)methyl-ethylamino]pyrrolidine-1-carboxylate?
The InChIKey is FMIVWGNZCYEJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-3-18(11-13-5-7-14(17)8-6-13)15-9-10-19(12-15)16(20)21-4-2/h5-8,15H,3-4,9-12H2,1-2H3.
What are the key properties of ethyl 3-[(4-chlorophenyl)methyl-ethylamino]pyrrolidine-1-carboxylate?
ethyl 3-[(4-chlorophenyl)methyl-ethylamino]pyrrolidine-1-carboxylate has a molecular weight of 310.83 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-chlorophenyl)methyl-ethylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66758743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).