tert-butyl (2R,5S)-2-(cyanomethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate

C17H29N3O4 — CID 11131600

IUPACtert-butyl (2R,5S)-2-(cyanomethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CC[C@H](CC#N)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H29N3O4/c1-16(2,3)23-14(21)19-11-13-8-7-12(9-10-18)20(13)15(22)24-17(4,5)6/h12-13H,7-9,11H2,1-6H3,(H,19,21)/t12-,13+/m1/s1
InChIKeyDZTZBOUHXKAFSJ-OLZOCXBDSA-N
MW339.44 g/mol
LogP3.19
Rot. Bonds3

About tert-butyl (2R,5S)-2-(cyanomethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate

tert-butyl (2R,5S)-2-(cyanomethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 11131600) has the molecular formula C17H29N3O4 and a molecular weight of 339.44 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2-(cyanomethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-2-(cyanomethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate
PubChem CID11131600
Molecular FormulaC17H29N3O4
Molecular Weight339.44 g/mol
Exact Mass339.22
IUPAC Nametert-butyl (2R,5S)-2-(cyanomethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CC[C@H](CC#N)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H29N3O4/c1-16(2,3)23-14(21)19-11-13-8-7-12(9-10-18)20(13)15(22)24-17(4,5)6/h12-13H,7-9,11H2,1-6H3,(H,19,21)/t12-,13+/m1/s1
InChIKeyDZTZBOUHXKAFSJ-OLZOCXBDSA-N
XLogP3.19
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2R,5S)-2-(cyanomethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[(1-acetyl-5,6-dimethylpiperidin-2-yl)methyl]carbamate
CID 126829008
tert-butyl (2R,5R)-5-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidine-1-carboxylate
CID 134827916
tert-butyl (5S)-2-cyano-5-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 171072769
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
tert-butyl N-[[1-(3-amino-3-oxopropanoyl)-5,6-dimethylpiperidin-2-yl]methyl]carbamate
CID 126841777
ditert-butyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]diazinane-1,2-dicarboxylate
CID 25180624
tert-butyl (3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.0]hexane-2-carboxylate
CID 155275928
tert-butyl (2S,5R)-2-(2-oxoethyl)-5-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate
CID 170677378
tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339
tert-butyl N-[(1-methylpiperidin-2-yl)methyl]carbamate
CID 62196160
tert-butyl (1R,3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 144701088
ditert-butyl (2S,5S)-5-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate
CID 167395986

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-2-(cyanomethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-2-(cyanomethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate (CID 11131600) is tert-butyl (2R,5S)-2-(cyanomethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-2-(cyanomethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-2-(cyanomethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)NC[C@@H]1CC[C@H](CC#N)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5S)-2-(cyanomethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is DZTZBOUHXKAFSJ-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H29N3O4/c1-16(2,3)23-14(21)19-11-13-8-7-12(9-10-18)20(13)15(22)24-17(4,5)6/h12-13H,7-9,11H2,1-6H3,(H,19,21)/t12-,13+/m1/s1.
What are the key properties of tert-butyl (2R,5S)-2-(cyanomethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2R,5S)-2-(cyanomethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 339.44 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-2-(cyanomethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 11131600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).