tert-butyl N-[(3S)-1-(2-cyanoethanimidoyl)pyrrolidin-3-yl]carbamate

C12H20N4O2 — CID 90935683

IUPACtert-butyl N-[(3S)-1-(2-cyanoethanimidoyl)pyrrolidin-3-yl]carbamate
SMILES[H]/N=C(\CC#N)N1CC[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H20N4O2/c1-12(2,3)18-11(17)15-9-5-7-16(8-9)10(14)4-6-13/h9,14H,4-5,7-8H2,1-3H3,(H,15,17)/b14-10+/t9-/m0/s1
InChIKeyPIFQLQMOQGLZNB-SUFRGBFDSA-N
MW252.32 g/mol
LogP1.48
Rot. Bonds2

About tert-butyl N-[(3S)-1-(2-cyanoethanimidoyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-(2-cyanoethanimidoyl)pyrrolidin-3-yl]carbamate (PubChem CID 90935683) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-(2-cyanoethanimidoyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-(2-cyanoethanimidoyl)pyrrolidin-3-yl]carbamate
PubChem CID90935683
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Nametert-butyl N-[(3S)-1-(2-cyanoethanimidoyl)pyrrolidin-3-yl]carbamate
SMILES[H]/N=C(\CC#N)N1CC[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H20N4O2/c1-12(2,3)18-11(17)15-9-5-7-16(8-9)10(14)4-6-13/h9,14H,4-5,7-8H2,1-3H3,(H,15,17)/b14-10+/t9-/m0/s1
InChIKeyPIFQLQMOQGLZNB-SUFRGBFDSA-N
XLogP1.48
TPSA89.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-(2-cyanoethanimidoyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-(2-cyanoethanimidoyl)pyrrolidin-3-yl]carbamate (CID 90935683) is tert-butyl N-[(3S)-1-(2-cyanoethanimidoyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-(2-cyanoethanimidoyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-(2-cyanoethanimidoyl)pyrrolidin-3-yl]carbamate is [H]/N=C(\CC#N)N1CC[C@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-(2-cyanoethanimidoyl)pyrrolidin-3-yl]carbamate?
The InChIKey is PIFQLQMOQGLZNB-SUFRGBFDSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-12(2,3)18-11(17)15-9-5-7-16(8-9)10(14)4-6-13/h9,14H,4-5,7-8H2,1-3H3,(H,15,17)/b14-10+/t9-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-(2-cyanoethanimidoyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-(2-cyanoethanimidoyl)pyrrolidin-3-yl]carbamate has a molecular weight of 252.32 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-(2-cyanoethanimidoyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 90935683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).