tert-butyl (3S)-3-(ethoxymethyl)-3-[(N-methylanilino)methyl]pyrrolidine-1-carboxylate

C20H32N2O3 — CID 135323316

IUPACtert-butyl (3S)-3-(ethoxymethyl)-3-[(N-methylanilino)methyl]pyrrolidine-1-carboxylate
SMILESCCOC[C@]1(CN(C)c2ccccc2)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H32N2O3/c1-6-24-16-20(14-21(5)17-10-8-7-9-11-17)12-13-22(15-20)18(23)25-19(2,3)4/h7-11H,6,12-16H2,1-5H3/t20-/m0/s1
InChIKeyMWEPORLJZSDONF-FQEVSTJZSA-N
MW348.49 g/mol
LogP3.79
Rot. Bonds6

About tert-butyl (3S)-3-(ethoxymethyl)-3-[(N-methylanilino)methyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-(ethoxymethyl)-3-[(N-methylanilino)methyl]pyrrolidine-1-carboxylate (PubChem CID 135323316) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is tert-butyl (3S)-3-(ethoxymethyl)-3-[(N-methylanilino)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(ethoxymethyl)-3-[(N-methylanilino)methyl]pyrrolidine-1-carboxylate
PubChem CID135323316
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Nametert-butyl (3S)-3-(ethoxymethyl)-3-[(N-methylanilino)methyl]pyrrolidine-1-carboxylate
SMILESCCOC[C@]1(CN(C)c2ccccc2)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H32N2O3/c1-6-24-16-20(14-21(5)17-10-8-7-9-11-17)12-13-22(15-20)18(23)25-19(2,3)4/h7-11H,6,12-16H2,1-5H3/t20-/m0/s1
InChIKeyMWEPORLJZSDONF-FQEVSTJZSA-N
XLogP3.79
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(N-ethylanilino)methyl]-4-hydroxypiperidine-1-carboxylate
CID 126847179
tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 20664723
tert-butyl (3R)-3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 70992618
tert-butyl 4-benzyl-4-(dimethylamino)piperidine-1-carboxylate
CID 170993454
tert-butyl 3-(N-hydroxyanilino)-3-methylpiperidine-1-carboxylate
CID 134853372
tert-butyl 2-(N-methylanilino)-1,7-diazaspiro[2.5]oct-1-ene-7-carboxylate
CID 10903160
tert-butyl (3R)-3-(ethoxymethyl)-3-formylpyrrolidine-1-carboxylate
CID 140909090
tert-butyl (3S)-3-(ethoxymethyl)-3-formylpyrrolidine-1-carboxylate
CID 135329993
2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidin-3-yl]acetic acid
CID 42544072
tert-butyl 4-(hydroxymethyl)-4-(2-phenylethyl)piperidine-1-carboxylate
CID 135323439
tert-butyl (3S)-3-benzyl-3-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 11792947
tert-butyl 3-(aminomethyl)-3-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 178200596

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(ethoxymethyl)-3-[(N-methylanilino)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(ethoxymethyl)-3-[(N-methylanilino)methyl]pyrrolidine-1-carboxylate (CID 135323316) is tert-butyl (3S)-3-(ethoxymethyl)-3-[(N-methylanilino)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(ethoxymethyl)-3-[(N-methylanilino)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(ethoxymethyl)-3-[(N-methylanilino)methyl]pyrrolidine-1-carboxylate is CCOC[C@]1(CN(C)c2ccccc2)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-(ethoxymethyl)-3-[(N-methylanilino)methyl]pyrrolidine-1-carboxylate?
The InChIKey is MWEPORLJZSDONF-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-6-24-16-20(14-21(5)17-10-8-7-9-11-17)12-13-22(15-20)18(23)25-19(2,3)4/h7-11H,6,12-16H2,1-5H3/t20-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(ethoxymethyl)-3-[(N-methylanilino)methyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(ethoxymethyl)-3-[(N-methylanilino)methyl]pyrrolidine-1-carboxylate has a molecular weight of 348.49 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(ethoxymethyl)-3-[(N-methylanilino)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 135323316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).