tert-butyl N-[(3R)-1-cyanopyrrolidin-3-yl]carbamate

C10H17N3O2 — CID 70695553

IUPACtert-butyl N-[(3R)-1-cyanopyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(C#N)C1
InChIInChI=1S/C10H17N3O2/c1-10(2,3)15-9(14)12-8-4-5-13(6-8)7-11/h8H,4-6H2,1-3H3,(H,12,14)/t8-/m1/s1
InChIKeyZCHSTXWULJTWMD-MRVPVSSYSA-N
MW211.26 g/mol
LogP1.07
Rot. Bonds1

About tert-butyl N-[(3R)-1-cyanopyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-cyanopyrrolidin-3-yl]carbamate (PubChem CID 70695553) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-cyanopyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-cyanopyrrolidin-3-yl]carbamate
PubChem CID70695553
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Nametert-butyl N-[(3R)-1-cyanopyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(C#N)C1
InChIInChI=1S/C10H17N3O2/c1-10(2,3)15-9(14)12-8-4-5-13(6-8)7-11/h8H,4-6H2,1-3H3,(H,12,14)/t8-/m1/s1
InChIKeyZCHSTXWULJTWMD-MRVPVSSYSA-N
XLogP1.07
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-cyanopyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-cyanopyrrolidin-3-yl]carbamate (CID 70695553) is tert-butyl N-[(3R)-1-cyanopyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-cyanopyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-cyanopyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCN(C#N)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-cyanopyrrolidin-3-yl]carbamate?
The InChIKey is ZCHSTXWULJTWMD-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-10(2,3)15-9(14)12-8-4-5-13(6-8)7-11/h8H,4-6H2,1-3H3,(H,12,14)/t8-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-cyanopyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-cyanopyrrolidin-3-yl]carbamate has a molecular weight of 211.26 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-cyanopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 70695553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).