tert-butyl (3S)-3-[methyl-[(2-methylphenyl)methyl]amino]pyrrolidine-1-carboxylate

C18H28N2O2 — CID 59891400

IUPACtert-butyl (3S)-3-[methyl-[(2-methylphenyl)methyl]amino]pyrrolidine-1-carboxylate
SMILESCc1ccccc1CN(C)[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H28N2O2/c1-14-8-6-7-9-15(14)12-19(5)16-10-11-20(13-16)17(21)22-18(2,3)4/h6-9,16H,10-13H2,1-5H3/t16-/m0/s1
InChIKeyDBHZJMDFVFBTDN-INIZCTEOSA-N
MW304.43 g/mol
LogP3.44
Rot. Bonds3

About tert-butyl (3S)-3-[methyl-[(2-methylphenyl)methyl]amino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[methyl-[(2-methylphenyl)methyl]amino]pyrrolidine-1-carboxylate (PubChem CID 59891400) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is tert-butyl (3S)-3-[methyl-[(2-methylphenyl)methyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[methyl-[(2-methylphenyl)methyl]amino]pyrrolidine-1-carboxylate
PubChem CID59891400
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Nametert-butyl (3S)-3-[methyl-[(2-methylphenyl)methyl]amino]pyrrolidine-1-carboxylate
SMILESCc1ccccc1CN(C)[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H28N2O2/c1-14-8-6-7-9-15(14)12-19(5)16-10-11-20(13-16)17(21)22-18(2,3)4/h6-9,16H,10-13H2,1-5H3/t16-/m0/s1
InChIKeyDBHZJMDFVFBTDN-INIZCTEOSA-N
XLogP3.44
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3S)-3-[methyl-[(2-methylphenyl)methyl]amino]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 3-[2-(2-methylphenyl)acetyl]pyrrolidine-1-carboxylate
CID 107091890
tert-butyl 3-[methyl(pyridin-2-ylmethyl)amino]pyrrolidine-1-carboxylate
CID 71647426
tert-butyl (3S)-3-[methyl(pyridin-4-ylmethyl)amino]pyrrolidine-1-carboxylate
CID 71647440
tert-butyl (3R)-3-[methyl(pyridin-3-ylmethyl)amino]pyrrolidine-1-carboxylate
CID 71647429
tert-butyl (3S)-3-[propyl-[[2-(trifluoromethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylate
CID 69146048
tert-butyl 3-[(2-methylphenyl)methyl]azetidine-1-carboxylate
CID 156785826
tert-butyl (3R)-3-[methyl(2-methylpropyl)amino]pyrrolidine-1-carboxylate
CID 68999630
tert-butyl (3S,4R)-3-hydroxy-4-(2-methylphenyl)piperidine-1-carboxylate
CID 95566698
3-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]thiophene-2-carboxylic acid
CID 69370848
tert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1-carboxylate
CID 16724784
benzyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 58940619
benzyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 46835598

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[methyl-[(2-methylphenyl)methyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[methyl-[(2-methylphenyl)methyl]amino]pyrrolidine-1-carboxylate (CID 59891400) is tert-butyl (3S)-3-[methyl-[(2-methylphenyl)methyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[methyl-[(2-methylphenyl)methyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[methyl-[(2-methylphenyl)methyl]amino]pyrrolidine-1-carboxylate is Cc1ccccc1CN(C)[C@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[methyl-[(2-methylphenyl)methyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is DBHZJMDFVFBTDN-INIZCTEOSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-14-8-6-7-9-15(14)12-19(5)16-10-11-20(13-16)17(21)22-18(2,3)4/h6-9,16H,10-13H2,1-5H3/t16-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[methyl-[(2-methylphenyl)methyl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[methyl-[(2-methylphenyl)methyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 304.43 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[methyl-[(2-methylphenyl)methyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59891400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).