tert-butyl (2S)-2-[(5-cyano-2-pyridinyl)-methylcarbamoyl]pyrrolidine-1-carboxylate

C17H22N4O3 — CID 167881567

IUPACtert-butyl (2S)-2-[(5-cyano-2-pyridinyl)-methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCN(C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ccc(C#N)cn1
InChIInChI=1S/C17H22N4O3/c1-17(2,3)24-16(23)21-9-5-6-13(21)15(22)20(4)14-8-7-12(10-18)11-19-14/h7-8,11,13H,5-6,9H2,1-4H3/t13-/m0/s1
InChIKeyWBEVLQKBWFVOCH-ZDUSSCGKSA-N
MW330.39 g/mol
LogP2.32
Rot. Bonds2

About tert-butyl (2S)-2-[(5-cyano-2-pyridinyl)-methylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(5-cyano-2-pyridinyl)-methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 167881567) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(5-cyano-2-pyridinyl)-methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(5-cyano-2-pyridinyl)-methylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID167881567
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Nametert-butyl (2S)-2-[(5-cyano-2-pyridinyl)-methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCN(C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ccc(C#N)cn1
InChIInChI=1S/C17H22N4O3/c1-17(2,3)24-16(23)21-9-5-6-13(21)15(22)20(4)14-8-7-12(10-18)11-19-14/h7-8,11,13H,5-6,9H2,1-4H3/t13-/m0/s1
InChIKeyWBEVLQKBWFVOCH-ZDUSSCGKSA-N
XLogP2.32
TPSA86.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[(5-cyano-2-pyridinyl)-methylamino]azetidine-1-carboxylate
CID 169219644
tert-butyl (3R)-3-[(5-cyano-2-pyridinyl)-cyclopropylamino]pyrrolidine-1-carboxylate
CID 66766463
1-O-tert-butyl 2-O-(4-cyanophenyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 164666077
tert-butyl (2S)-2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 11922845
tert-butyl 2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 68805308
tert-butyl (2S)-2-[[5-[2-[6-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-pyridinyl]ethynyl]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate
CID 59266626
tert-butyl (2S)-2-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 54165357
tert-butyl (2S)-2-[[(5-cyano-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 91203490
1-O-tert-butyl 2-O-[2-(4-cyanophenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 71580310
tert-butyl (2R)-2-[(2S)-2-[(4-cyanophenyl)methoxymethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 142630161
tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(5-cyano-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 157127784
tert-butyl 2-[(Z)-2-(4-cyanophenyl)-1-fluoroethenyl]piperidine-1-carboxylate
CID 138979314

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(5-cyano-2-pyridinyl)-methylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(5-cyano-2-pyridinyl)-methylcarbamoyl]pyrrolidine-1-carboxylate (CID 167881567) is tert-butyl (2S)-2-[(5-cyano-2-pyridinyl)-methylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(5-cyano-2-pyridinyl)-methylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(5-cyano-2-pyridinyl)-methylcarbamoyl]pyrrolidine-1-carboxylate is CN(C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ccc(C#N)cn1.
What is the InChIKey of tert-butyl (2S)-2-[(5-cyano-2-pyridinyl)-methylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is WBEVLQKBWFVOCH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-17(2,3)24-16(23)21-9-5-6-13(21)15(22)20(4)14-8-7-12(10-18)11-19-14/h7-8,11,13H,5-6,9H2,1-4H3/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(5-cyano-2-pyridinyl)-methylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(5-cyano-2-pyridinyl)-methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 330.39 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(5-cyano-2-pyridinyl)-methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 167881567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).