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

C17H25NO2 — CID 80709993

IUPACtert-butyl (2R)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxylate
SMILESCc1cccc(CN2CCC[C@@H]2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H25NO2/c1-13-7-5-8-14(11-13)12-18-10-6-9-15(18)16(19)20-17(2,3)4/h5,7-8,11,15H,6,9-10,12H2,1-4H3/t15-/m1/s1
InChIKeyMASOSVMWGRVFCW-OAHLLOKOSA-N
MW275.39 g/mol
LogP3.30
Rot. Bonds3

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

tert-butyl (2R)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxylate (PubChem CID 80709993) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is tert-butyl (2R)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxylate
PubChem CID80709993
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Nametert-butyl (2R)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxylate
SMILESCc1cccc(CN2CCC[C@@H]2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H25NO2/c1-13-7-5-8-14(11-13)12-18-10-6-9-15(18)16(19)20-17(2,3)4/h5,7-8,11,15H,6,9-10,12H2,1-4H3/t15-/m1/s1
InChIKeyMASOSVMWGRVFCW-OAHLLOKOSA-N
XLogP3.30
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 80997744
tert-butyl (2R)-1-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate
CID 80710523
ethyl (2R)-1-[(3-methylphenyl)methyl]piperidine-2-carboxylate
CID 791469
ethyl 1-[(3-methylphenyl)methyl]piperidine-2-carboxylate
CID 2837990
methyl 1-[[3-(aminomethyl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 63382595
tert-butyl (2R)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-2-carboxylate
CID 80709145
methyl 1-[(3-methoxycarbonylphenyl)methyl]pyrrolidine-2-carboxylate
CID 62027103
(2S)-1-[(3-methylphenyl)methyl]-N-methylsulfonylpiperidine-2-carboxamide
CID 97308397
(2R)-1-[(3-methylphenyl)methyl]-N-methylsulfonylpiperidine-2-carboxamide
CID 97308396
tert-butyl (2R)-1-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxylate
CID 115537654
(5-methyl-1,3,4-oxadiazol-2-yl)methyl (2R)-1-[(3-methylphenyl)methyl]piperidine-2-carboxylate
CID 95346514
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxylate (CID 80709993) is tert-butyl (2R)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxylate is Cc1cccc(CN2CCC[C@@H]2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (2R)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is MASOSVMWGRVFCW-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H25NO2/c1-13-7-5-8-14(11-13)12-18-10-6-9-15(18)16(19)20-17(2,3)4/h5,7-8,11,15H,6,9-10,12H2,1-4H3/t15-/m1/s1.
What are the key properties of tert-butyl (2R)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxylate?
tert-butyl (2R)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 275.39 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 80709993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).