tert-butyl 3-[cyanomethyl(pyridin-2-yl)carbamoyl]pyrrolidine-1-carboxylate

C17H22N4O3 — CID 126832512

IUPACtert-butyl 3-[cyanomethyl(pyridin-2-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N(CC#N)c2ccccn2)C1
InChIInChI=1S/C17H22N4O3/c1-17(2,3)24-16(23)20-10-7-13(12-20)15(22)21(11-8-18)14-6-4-5-9-19-14/h4-6,9,13H,7,10-12H2,1-3H3
InChIKeyQIENSMWSFIXGGM-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.20
Rot. Bonds3

About tert-butyl 3-[cyanomethyl(pyridin-2-yl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 3-[cyanomethyl(pyridin-2-yl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 126832512) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is tert-butyl 3-[cyanomethyl(pyridin-2-yl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[cyanomethyl(pyridin-2-yl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID126832512
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Nametert-butyl 3-[cyanomethyl(pyridin-2-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N(CC#N)c2ccccn2)C1
InChIInChI=1S/C17H22N4O3/c1-17(2,3)24-16(23)20-10-7-13(12-20)15(22)21(11-8-18)14-6-4-5-9-19-14/h4-6,9,13H,7,10-12H2,1-3H3
InChIKeyQIENSMWSFIXGGM-UHFFFAOYSA-N
XLogP2.20
TPSA86.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(2-pyridin-2-ylacetyl)piperidine-1-carboxylate
CID 46941819
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CID 176901942
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CID 71647426
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CID 11108143
tert-butyl (3R)-3-[methyl-(5-phenylpyridazin-3-yl)carbamoyl]pyrrolidine-1-carboxylate
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magnesium;benzene;tert-butyl 3-benzoylpyrrolidine-1-carboxylate;tert-butyl 3-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;bromide
CID 162014227
tert-butyl 3-[methyl(1-pyridin-2-ylethyl)amino]pyrrolidine-1-carboxylate
CID 71633239
tert-butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate
CID 53439111
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CID 107091890

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[cyanomethyl(pyridin-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[cyanomethyl(pyridin-2-yl)carbamoyl]pyrrolidine-1-carboxylate (CID 126832512) is tert-butyl 3-[cyanomethyl(pyridin-2-yl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[cyanomethyl(pyridin-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[cyanomethyl(pyridin-2-yl)carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)N(CC#N)c2ccccn2)C1.
What is the InChIKey of tert-butyl 3-[cyanomethyl(pyridin-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is QIENSMWSFIXGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-17(2,3)24-16(23)20-10-7-13(12-20)15(22)21(11-8-18)14-6-4-5-9-19-14/h4-6,9,13H,7,10-12H2,1-3H3.
What are the key properties of tert-butyl 3-[cyanomethyl(pyridin-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[cyanomethyl(pyridin-2-yl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 330.39 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[cyanomethyl(pyridin-2-yl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 126832512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).