tert-butyl (2R)-4-(benzylcarbamoyl)-2-methylpyrrolidine-1-carboxylate

C18H26N2O3 — CID 67435670

IUPACtert-butyl (2R)-4-(benzylcarbamoyl)-2-methylpyrrolidine-1-carboxylate
SMILESC[C@@H]1CC(C(=O)NCc2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H26N2O3/c1-13-10-15(12-20(13)17(22)23-18(2,3)4)16(21)19-11-14-8-6-5-7-9-14/h5-9,13,15H,10-12H2,1-4H3,(H,19,21)/t13-,15?/m1/s1
InChIKeyGZVNKVJCUJOVPR-AFYYWNPRSA-N
MW318.42 g/mol
LogP2.95
Rot. Bonds3

About tert-butyl (2R)-4-(benzylcarbamoyl)-2-methylpyrrolidine-1-carboxylate

tert-butyl (2R)-4-(benzylcarbamoyl)-2-methylpyrrolidine-1-carboxylate (PubChem CID 67435670) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is tert-butyl (2R)-4-(benzylcarbamoyl)-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-(benzylcarbamoyl)-2-methylpyrrolidine-1-carboxylate
PubChem CID67435670
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Nametert-butyl (2R)-4-(benzylcarbamoyl)-2-methylpyrrolidine-1-carboxylate
SMILESC[C@@H]1CC(C(=O)NCc2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H26N2O3/c1-13-10-15(12-20(13)17(22)23-18(2,3)4)16(21)19-11-14-8-6-5-7-9-14/h5-9,13,15H,10-12H2,1-4H3,(H,19,21)/t13-,15?/m1/s1
InChIKeyGZVNKVJCUJOVPR-AFYYWNPRSA-N
XLogP2.95
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(hydrazinecarbonyl)-2-phenylpyrrolidine-1-carboxylate
CID 53408006
tert-butyl (1R,4R,5S)-5-(benzylamino)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 86330913
(2S)-N-benzyl-2-methylcyclopropane-1-carboxamide
CID 164843692
tert-butyl (2S)-4-benzyl-5-ethyl-2-methylpiperazine-1-carboxylate
CID 175596154
tert-butyl (5S)-2-[(benzylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 68899427
3-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]methyl]benzoic acid
CID 172875964
(5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboperoxoic acid
CID 54518628
tert-butyl (2R,5R)-4-benzyl-5-formyl-2-methylpiperazine-1-carboxylate
CID 86724020
tert-butyl 3-[(benzylamino)methyl]azetidine-1-carboxylate
CID 53415255
N-benzylcyclobutanecarboxamide
CID 730128
tert-butyl 2-carbamoyl-4-(phenylcarbamoyl)pyrrolidine-1-carboxylate
CID 169189319
benzyl (2S,4S)-4-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate
CID 66600351

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-(benzylcarbamoyl)-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-(benzylcarbamoyl)-2-methylpyrrolidine-1-carboxylate (CID 67435670) is tert-butyl (2R)-4-(benzylcarbamoyl)-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-(benzylcarbamoyl)-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-(benzylcarbamoyl)-2-methylpyrrolidine-1-carboxylate is C[C@@H]1CC(C(=O)NCc2ccccc2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-(benzylcarbamoyl)-2-methylpyrrolidine-1-carboxylate?
The InChIKey is GZVNKVJCUJOVPR-AFYYWNPRSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-13-10-15(12-20(13)17(22)23-18(2,3)4)16(21)19-11-14-8-6-5-7-9-14/h5-9,13,15H,10-12H2,1-4H3,(H,19,21)/t13-,15?/m1/s1.
What are the key properties of tert-butyl (2R)-4-(benzylcarbamoyl)-2-methylpyrrolidine-1-carboxylate?
tert-butyl (2R)-4-(benzylcarbamoyl)-2-methylpyrrolidine-1-carboxylate has a molecular weight of 318.42 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-(benzylcarbamoyl)-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 67435670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).