tert-butyl formate;1-[1-[2-(5-chloro-2-ethoxyphenyl)ethyl]pyrrolidin-3-yl]-N-methylmethanamine;ethane

C23H41ClN2O3 — CID 177027714

IUPACtert-butyl formate;1-[1-[2-(5-chloro-2-ethoxyphenyl)ethyl]pyrrolidin-3-yl]-N-methylmethanamine;ethane
SMILESCC.CC(C)(C)OC=O.CCOc1ccc(Cl)cc1CCN1CCC(CNC)C1
InChIInChI=1S/C16H25ClN2O.C5H10O2.C2H6/c1-3-20-16-5-4-15(17)10-14(16)7-9-19-8-6-13(12-19)11-18-2;1-5(2,3)7-4-6;1-2/h4-5,10,13,18H,3,6-9,11-12H2,1-2H3;4H,1-3H3;1-2H3
InChIKeyBWKZCIKWAZSFMM-UHFFFAOYSA-N
MW429.05 g/mol
LogP4.81
Rot. Bonds8

About tert-butyl formate;1-[1-[2-(5-chloro-2-ethoxyphenyl)ethyl]pyrrolidin-3-yl]-N-methylmethanamine;ethane

tert-butyl formate;1-[1-[2-(5-chloro-2-ethoxyphenyl)ethyl]pyrrolidin-3-yl]-N-methylmethanamine;ethane (PubChem CID 177027714) has the molecular formula C23H41ClN2O3 and a molecular weight of 429.05 g/mol. Its IUPAC name is tert-butyl formate;1-[1-[2-(5-chloro-2-ethoxyphenyl)ethyl]pyrrolidin-3-yl]-N-methylmethanamine;ethane.

Molecular Properties

Compound Nametert-butyl formate;1-[1-[2-(5-chloro-2-ethoxyphenyl)ethyl]pyrrolidin-3-yl]-N-methylmethanamine;ethane
PubChem CID177027714
Molecular FormulaC23H41ClN2O3
Molecular Weight429.05 g/mol
Exact Mass428.28
IUPAC Nametert-butyl formate;1-[1-[2-(5-chloro-2-ethoxyphenyl)ethyl]pyrrolidin-3-yl]-N-methylmethanamine;ethane
SMILESCC.CC(C)(C)OC=O.CCOc1ccc(Cl)cc1CCN1CCC(CNC)C1
InChIInChI=1S/C16H25ClN2O.C5H10O2.C2H6/c1-3-20-16-5-4-15(17)10-14(16)7-9-19-8-6-13(12-19)11-18-2;1-5(2,3)7-4-6;1-2/h4-5,10,13,18H,3,6-9,11-12H2,1-2H3;4H,1-3H3;1-2H3
InChIKeyBWKZCIKWAZSFMM-UHFFFAOYSA-N
XLogP4.81
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.05
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl formate;1-[1-[2-(5-chloro-2-ethoxyphenyl)ethyl]pyrrolidin-3-yl]-N-methylmethanamine;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-[2-(2,4-dichlorophenyl)ethyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 55081380
1-[1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 120838415
tert-butyl N-[[(3R)-1-[(5-chloro-2-ethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]carbamate
CID 171625154
1-[1-[(5-chloro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119922028
tert-butyl N-[[(3S)-1-[2-[2-ethoxy-5-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]methyl]carbamate
CID 171625206
4-chloro-2-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]phenol
CID 55167509
4-[2-(5-chloro-2-ethoxyphenyl)ethyl]morpholine;methanamine
CID 177027735
4-[(4-chloro-2-ethylphenoxy)methyl]-1-methylpiperidine;ethane
CID 143666320
2-(5-chloro-2-ethoxyphenyl)-N-methylethanamine
CID 82550128
N-[(5-chloro-2-methoxyphenyl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine
CID 60855864
(3S)-1-[(5-chloro-2-ethoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 171624938
N-(2,5-dichlorophenyl)-3-[3-(methylaminomethyl)pyrrolidin-1-yl]propanamide
CID 63263797

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;1-[1-[2-(5-chloro-2-ethoxyphenyl)ethyl]pyrrolidin-3-yl]-N-methylmethanamine;ethane?
The IUPAC name of tert-butyl formate;1-[1-[2-(5-chloro-2-ethoxyphenyl)ethyl]pyrrolidin-3-yl]-N-methylmethanamine;ethane (CID 177027714) is tert-butyl formate;1-[1-[2-(5-chloro-2-ethoxyphenyl)ethyl]pyrrolidin-3-yl]-N-methylmethanamine;ethane.
What is the SMILES notation for tert-butyl formate;1-[1-[2-(5-chloro-2-ethoxyphenyl)ethyl]pyrrolidin-3-yl]-N-methylmethanamine;ethane?
The canonical SMILES for tert-butyl formate;1-[1-[2-(5-chloro-2-ethoxyphenyl)ethyl]pyrrolidin-3-yl]-N-methylmethanamine;ethane is CC.CC(C)(C)OC=O.CCOc1ccc(Cl)cc1CCN1CCC(CNC)C1.
What is the InChIKey of tert-butyl formate;1-[1-[2-(5-chloro-2-ethoxyphenyl)ethyl]pyrrolidin-3-yl]-N-methylmethanamine;ethane?
The InChIKey is BWKZCIKWAZSFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O.C5H10O2.C2H6/c1-3-20-16-5-4-15(17)10-14(16)7-9-19-8-6-13(12-19)11-18-2;1-5(2,3)7-4-6;1-2/h4-5,10,13,18H,3,6-9,11-12H2,1-2H3;4H,1-3H3;1-2H3.
What are the key properties of tert-butyl formate;1-[1-[2-(5-chloro-2-ethoxyphenyl)ethyl]pyrrolidin-3-yl]-N-methylmethanamine;ethane?
tert-butyl formate;1-[1-[2-(5-chloro-2-ethoxyphenyl)ethyl]pyrrolidin-3-yl]-N-methylmethanamine;ethane has a molecular weight of 429.05 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;1-[1-[2-(5-chloro-2-ethoxyphenyl)ethyl]pyrrolidin-3-yl]-N-methylmethanamine;ethane is sourced from PubChem (CID 177027714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).