tert-butyl N-[(3R,5S)-5-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]pyrrolidin-3-yl]carbamate

C16H24N4O3 — CID 23645913

IUPACtert-butyl N-[(3R,5S)-5-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CN[C@H](C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)C1
InChIInChI=1S/C16H24N4O3/c1-16(2,3)23-15(22)19-10-6-12(18-8-10)14(21)20-11(7-17)4-9-5-13(9)20/h9-13,18H,4-6,8H2,1-3H3,(H,19,22)/t9-,10-,11+,12+,13+/m1/s1
InChIKeyQOIMMXHELQXMLS-BNDIWNMDSA-N
MW320.39 g/mol
LogP0.75
Rot. Bonds2

About tert-butyl N-[(3R,5S)-5-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R,5S)-5-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]pyrrolidin-3-yl]carbamate (PubChem CID 23645913) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is tert-butyl N-[(3R,5S)-5-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,5S)-5-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]pyrrolidin-3-yl]carbamate
PubChem CID23645913
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Nametert-butyl N-[(3R,5S)-5-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CN[C@H](C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)C1
InChIInChI=1S/C16H24N4O3/c1-16(2,3)23-15(22)19-10-6-12(18-8-10)14(21)20-11(7-17)4-9-5-13(9)20/h9-13,18H,4-6,8H2,1-3H3,(H,19,22)/t9-,10-,11+,12+,13+/m1/s1
InChIKeyQOIMMXHELQXMLS-BNDIWNMDSA-N
XLogP0.75
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,5S)-5-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,5S)-5-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]pyrrolidin-3-yl]carbamate (CID 23645913) is tert-butyl N-[(3R,5S)-5-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,5S)-5-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,5S)-5-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CN[C@H](C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)C1.
What is the InChIKey of tert-butyl N-[(3R,5S)-5-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]pyrrolidin-3-yl]carbamate?
The InChIKey is QOIMMXHELQXMLS-BNDIWNMDSA-N. The full InChI is InChI=1S/C16H24N4O3/c1-16(2,3)23-15(22)19-10-6-12(18-8-10)14(21)20-11(7-17)4-9-5-13(9)20/h9-13,18H,4-6,8H2,1-3H3,(H,19,22)/t9-,10-,11+,12+,13+/m1/s1.
What are the key properties of tert-butyl N-[(3R,5S)-5-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R,5S)-5-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]pyrrolidin-3-yl]carbamate has a molecular weight of 320.39 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,5S)-5-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 23645913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).