tert-butyl (3S)-3-[2-(3-cyanophenoxy)ethoxy]pyrrolidine-1-carboxylate

C18H24N2O4 — CID 155752114

IUPACtert-butyl (3S)-3-[2-(3-cyanophenoxy)ethoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](OCCOc2cccc(C#N)c2)C1
InChIInChI=1S/C18H24N2O4/c1-18(2,3)24-17(21)20-8-7-16(13-20)23-10-9-22-15-6-4-5-14(11-15)12-19/h4-6,11,16H,7-10,13H2,1-3H3/t16-/m0/s1
InChIKeyDUPOADFOPKOBCV-INIZCTEOSA-N
MW332.40 g/mol
LogP2.96
Rot. Bonds5

About tert-butyl (3S)-3-[2-(3-cyanophenoxy)ethoxy]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[2-(3-cyanophenoxy)ethoxy]pyrrolidine-1-carboxylate (PubChem CID 155752114) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is tert-butyl (3S)-3-[2-(3-cyanophenoxy)ethoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[2-(3-cyanophenoxy)ethoxy]pyrrolidine-1-carboxylate
PubChem CID155752114
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Nametert-butyl (3S)-3-[2-(3-cyanophenoxy)ethoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](OCCOc2cccc(C#N)c2)C1
InChIInChI=1S/C18H24N2O4/c1-18(2,3)24-17(21)20-8-7-16(13-20)23-10-9-22-15-6-4-5-14(11-15)12-19/h4-6,11,16H,7-10,13H2,1-3H3/t16-/m0/s1
InChIKeyDUPOADFOPKOBCV-INIZCTEOSA-N
XLogP2.96
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-3-[2-(3-cyanophenoxy)ethoxy]pyrrolidine-1-carboxylate 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

tert-butyl (3S,4S)-4-(3-cyanophenoxy)-3-hydroxypiperidine-1-carboxylate
CID 129278341
tert-butyl (3S)-3-(2-cyanoethoxy)pyrrolidine-1-carboxylate
CID 86630776
tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-(3-phenylmethoxyphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]piperidine-1-carboxylate
CID 171082302
tert-butyl (4R)-4-(4-methoxyphenyl)-3-methylpiperidine-1-carboxylate;3-methoxybenzonitrile
CID 145270458
tert-butyl 4-[4-[2-(3-cyanophenoxy)ethyl-(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate
CID 68830541
3-[2-(4-methylcyclohexyl)oxyethoxy]benzonitrile
CID 43289475
tert-butyl 4-[2-(4-cyanophenoxy)ethyl]piperidine-1-carboxylate
CID 23034009
tert-butyl 3-[(2-chloro-6-cyanophenyl)methoxy]pyrrolidine-1-carboxylate
CID 68928997
tert-butyl 4-[2-(2-hydroxy-1,3-dioxoisoindol-5-yl)oxyethoxy]piperidine-1-carboxylate
CID 135242997
tert-butyl (3S)-3-(2-aminoethoxy)pyrrolidine-1-carboxylate
CID 96551969
tert-butyl 3-[3-(dimethylamino)phenoxy]pyrrolidine-1-carboxylate
CID 24902561
tert-butyl 4-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 15947412

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[2-(3-cyanophenoxy)ethoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[2-(3-cyanophenoxy)ethoxy]pyrrolidine-1-carboxylate (CID 155752114) is tert-butyl (3S)-3-[2-(3-cyanophenoxy)ethoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[2-(3-cyanophenoxy)ethoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[2-(3-cyanophenoxy)ethoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](OCCOc2cccc(C#N)c2)C1.
What is the InChIKey of tert-butyl (3S)-3-[2-(3-cyanophenoxy)ethoxy]pyrrolidine-1-carboxylate?
The InChIKey is DUPOADFOPKOBCV-INIZCTEOSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-18(2,3)24-17(21)20-8-7-16(13-20)23-10-9-22-15-6-4-5-14(11-15)12-19/h4-6,11,16H,7-10,13H2,1-3H3/t16-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[2-(3-cyanophenoxy)ethoxy]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[2-(3-cyanophenoxy)ethoxy]pyrrolidine-1-carboxylate has a molecular weight of 332.40 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[2-(3-cyanophenoxy)ethoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 155752114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).