tert-butyl N-(2-cyanoethyl)-N-(pyrrolidin-3-ylmethyl)carbamate

C13H23N3O2 — CID 134211422

IUPACtert-butyl N-(2-cyanoethyl)-N-(pyrrolidin-3-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCC#N)CC1CCNC1
InChIInChI=1S/C13H23N3O2/c1-13(2,3)18-12(17)16(8-4-6-14)10-11-5-7-15-9-11/h11,15H,4-5,7-10H2,1-3H3
InChIKeyZUAPAXCXOQDLNF-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.75
Rot. Bonds4

About tert-butyl N-(2-cyanoethyl)-N-(pyrrolidin-3-ylmethyl)carbamate

tert-butyl N-(2-cyanoethyl)-N-(pyrrolidin-3-ylmethyl)carbamate (PubChem CID 134211422) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is tert-butyl N-(2-cyanoethyl)-N-(pyrrolidin-3-ylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-cyanoethyl)-N-(pyrrolidin-3-ylmethyl)carbamate
PubChem CID134211422
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Nametert-butyl N-(2-cyanoethyl)-N-(pyrrolidin-3-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCC#N)CC1CCNC1
InChIInChI=1S/C13H23N3O2/c1-13(2,3)18-12(17)16(8-4-6-14)10-11-5-7-15-9-11/h11,15H,4-5,7-10H2,1-3H3
InChIKeyZUAPAXCXOQDLNF-UHFFFAOYSA-N
XLogP1.75
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-(pyrrolidin-3-ylmethyl)carbamate
CID 130191685
tert-butyl N-(cyclohexylmethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-4-ylmethyl)amino]butyl]carbamate
CID 139906636
tert-butyl N-(2-cyanoethyl)-N-[9-[2-cyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]nonyl]carbamate
CID 11305814
tert-butyl N-methyl-N-(2-pyrrolidin-3-ylethyl)carbamate
CID 53419825
tert-butyl N-(2-methylpropyl)-N-(piperidin-4-ylmethyl)carbamate
CID 157021829
tert-butyl N-ethyl-N-[2-(piperidin-4-ylmethylamino)ethyl]carbamate
CID 107245368
tert-butyl N-(piperidin-4-ylmethyl)-N-(trifluoromethyl)carbamate
CID 71629089
tert-butyl N-(cyanomethyl)-N-[2-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate
CID 23299905
tert-butyl N-ethyl-N-[2-(piperidin-3-ylmethylamino)ethyl]carbamate
CID 107245281
N-(2-cyanoethyl)-N-(2-methylpropyl)-2-piperidin-3-ylacetamide
CID 62674909
tert-butyl N-(2-cyanoethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate
CID 14701445
tert-butyl N-(2-cyanoethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
CID 11336791

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-cyanoethyl)-N-(pyrrolidin-3-ylmethyl)carbamate?
The IUPAC name of tert-butyl N-(2-cyanoethyl)-N-(pyrrolidin-3-ylmethyl)carbamate (CID 134211422) is tert-butyl N-(2-cyanoethyl)-N-(pyrrolidin-3-ylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-cyanoethyl)-N-(pyrrolidin-3-ylmethyl)carbamate?
The canonical SMILES for tert-butyl N-(2-cyanoethyl)-N-(pyrrolidin-3-ylmethyl)carbamate is CC(C)(C)OC(=O)N(CCC#N)CC1CCNC1.
What is the InChIKey of tert-butyl N-(2-cyanoethyl)-N-(pyrrolidin-3-ylmethyl)carbamate?
The InChIKey is ZUAPAXCXOQDLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-13(2,3)18-12(17)16(8-4-6-14)10-11-5-7-15-9-11/h11,15H,4-5,7-10H2,1-3H3.
What are the key properties of tert-butyl N-(2-cyanoethyl)-N-(pyrrolidin-3-ylmethyl)carbamate?
tert-butyl N-(2-cyanoethyl)-N-(pyrrolidin-3-ylmethyl)carbamate has a molecular weight of 253.35 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-cyanoethyl)-N-(pyrrolidin-3-ylmethyl)carbamate is sourced from PubChem (CID 134211422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).