tert-butyl (2S,4R)-2-[(benzylamino)-cyanomethyl]-4-methoxypyrrolidine-1-carboxylate

C19H27N3O3 — CID 59073516

IUPACtert-butyl (2S,4R)-2-[(benzylamino)-cyanomethyl]-4-methoxypyrrolidine-1-carboxylate
SMILESCO[C@@H]1C[C@@H](C(C#N)NCc2ccccc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H27N3O3/c1-19(2,3)25-18(23)22-13-15(24-4)10-17(22)16(11-20)21-12-14-8-6-5-7-9-14/h5-9,15-17,21H,10,12-13H2,1-4H3/t15-,16?,17+/m1/s1
InChIKeyANOXYRBGHVZRMW-SKQWJGTPSA-N
MW345.44 g/mol
LogP2.69
Rot. Bonds5

About tert-butyl (2S,4R)-2-[(benzylamino)-cyanomethyl]-4-methoxypyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[(benzylamino)-cyanomethyl]-4-methoxypyrrolidine-1-carboxylate (PubChem CID 59073516) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[(benzylamino)-cyanomethyl]-4-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[(benzylamino)-cyanomethyl]-4-methoxypyrrolidine-1-carboxylate
PubChem CID59073516
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Nametert-butyl (2S,4R)-2-[(benzylamino)-cyanomethyl]-4-methoxypyrrolidine-1-carboxylate
SMILESCO[C@@H]1C[C@@H](C(C#N)NCc2ccccc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H27N3O3/c1-19(2,3)25-18(23)22-13-15(24-4)10-17(22)16(11-20)21-12-14-8-6-5-7-9-14/h5-9,15-17,21H,10,12-13H2,1-4H3/t15-,16?,17+/m1/s1
InChIKeyANOXYRBGHVZRMW-SKQWJGTPSA-N
XLogP2.69
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S,4R)-2-(dihydroxymethyl)-4-methoxypyrrolidine-1-carboxylate
CID 174342667
tert-butyl (2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(phenacylamino)propyl]pyrrolidine-1-carboxylate
CID 90091263
(2S,3S)-2-benzyl-3-hydroxy-3-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]propanoic acid
CID 57486688
benzyl 3-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 76773278
tert-butyl (2R,4R)-2-[(1S)-1-[benzyl(hydroxy)amino]-4-methoxy-4-oxobut-2-ynyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate
CID 100985105
1-O-tert-butyl 2-O-methyl (2S,4R)-4-benzoyloxypyrrolidine-1,2-dicarboxylate
CID 11772448
1-O-tert-butyl 2-O-methyl (4S)-4-methoxypyrrolidine-1,2-dicarboxylate
CID 112547208
tert-butyl (1R,4R,5S)-5-(benzylamino)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 86330913
tert-butyl (2R)-4-(benzylcarbamoyl)-2-methylpyrrolidine-1-carboxylate
CID 67435670
1-O-tert-butyl 2-O-methyl (2R,4S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 10639494
tert-butyl (5S)-2-[(benzylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 68899427
ethane;(2S,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 171535084

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[(benzylamino)-cyanomethyl]-4-methoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[(benzylamino)-cyanomethyl]-4-methoxypyrrolidine-1-carboxylate (CID 59073516) is tert-butyl (2S,4R)-2-[(benzylamino)-cyanomethyl]-4-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[(benzylamino)-cyanomethyl]-4-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[(benzylamino)-cyanomethyl]-4-methoxypyrrolidine-1-carboxylate is CO[C@@H]1C[C@@H](C(C#N)NCc2ccccc2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S,4R)-2-[(benzylamino)-cyanomethyl]-4-methoxypyrrolidine-1-carboxylate?
The InChIKey is ANOXYRBGHVZRMW-SKQWJGTPSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-19(2,3)25-18(23)22-13-15(24-4)10-17(22)16(11-20)21-12-14-8-6-5-7-9-14/h5-9,15-17,21H,10,12-13H2,1-4H3/t15-,16?,17+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[(benzylamino)-cyanomethyl]-4-methoxypyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[(benzylamino)-cyanomethyl]-4-methoxypyrrolidine-1-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[(benzylamino)-cyanomethyl]-4-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 59073516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).