1-[2-[[(1R,5R)-3,5,8,8-tetramethyl-3-azabicyclo[3.2.1]octan-1-yl]amino]acetyl]pyrrolidine-2-carbonitrile

C18H30N4O — CID 67440944

IUPAC1-[2-[[(1R,5R)-3,5,8,8-tetramethyl-3-azabicyclo[3.2.1]octan-1-yl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCN1C[C@]2(C)CC[C@](NCC(=O)N3CCCC3C#N)(C1)C2(C)C
InChIInChI=1S/C18H30N4O/c1-16(2)17(3)7-8-18(16,13-21(4)12-17)20-11-15(23)22-9-5-6-14(22)10-19/h14,20H,5-9,11-13H2,1-4H3/t14?,17-,18-/m0/s1
InChIKeyAHXIVACDBLBKCS-UNWPMLMHSA-N
MW318.47 g/mol
LogP1.60
Rot. Bonds3

About 1-[2-[[(1R,5R)-3,5,8,8-tetramethyl-3-azabicyclo[3.2.1]octan-1-yl]amino]acetyl]pyrrolidine-2-carbonitrile

1-[2-[[(1R,5R)-3,5,8,8-tetramethyl-3-azabicyclo[3.2.1]octan-1-yl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 67440944) has the molecular formula C18H30N4O and a molecular weight of 318.47 g/mol. Its IUPAC name is 1-[2-[[(1R,5R)-3,5,8,8-tetramethyl-3-azabicyclo[3.2.1]octan-1-yl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-[2-[[(1R,5R)-3,5,8,8-tetramethyl-3-azabicyclo[3.2.1]octan-1-yl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID67440944
Molecular FormulaC18H30N4O
Molecular Weight318.47 g/mol
Exact Mass318.24
IUPAC Name1-[2-[[(1R,5R)-3,5,8,8-tetramethyl-3-azabicyclo[3.2.1]octan-1-yl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCN1C[C@]2(C)CC[C@](NCC(=O)N3CCCC3C#N)(C1)C2(C)C
InChIInChI=1S/C18H30N4O/c1-16(2)17(3)7-8-18(16,13-21(4)12-17)20-11-15(23)22-9-5-6-14(22)10-19/h14,20H,5-9,11-13H2,1-4H3/t14?,17-,18-/m0/s1
InChIKeyAHXIVACDBLBKCS-UNWPMLMHSA-N
XLogP1.60
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(1R,5R)-3,5,8,8-tetramethyl-3-azabicyclo[3.2.1]octan-1-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of 1-[2-[[(1R,5R)-3,5,8,8-tetramethyl-3-azabicyclo[3.2.1]octan-1-yl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 67440944) is 1-[2-[[(1R,5R)-3,5,8,8-tetramethyl-3-azabicyclo[3.2.1]octan-1-yl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-[2-[[(1R,5R)-3,5,8,8-tetramethyl-3-azabicyclo[3.2.1]octan-1-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for 1-[2-[[(1R,5R)-3,5,8,8-tetramethyl-3-azabicyclo[3.2.1]octan-1-yl]amino]acetyl]pyrrolidine-2-carbonitrile is CN1C[C@]2(C)CC[C@](NCC(=O)N3CCCC3C#N)(C1)C2(C)C.
What is the InChIKey of 1-[2-[[(1R,5R)-3,5,8,8-tetramethyl-3-azabicyclo[3.2.1]octan-1-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is AHXIVACDBLBKCS-UNWPMLMHSA-N. The full InChI is InChI=1S/C18H30N4O/c1-16(2)17(3)7-8-18(16,13-21(4)12-17)20-11-15(23)22-9-5-6-14(22)10-19/h14,20H,5-9,11-13H2,1-4H3/t14?,17-,18-/m0/s1.
What are the key properties of 1-[2-[[(1R,5R)-3,5,8,8-tetramethyl-3-azabicyclo[3.2.1]octan-1-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
1-[2-[[(1R,5R)-3,5,8,8-tetramethyl-3-azabicyclo[3.2.1]octan-1-yl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 318.47 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(1R,5R)-3,5,8,8-tetramethyl-3-azabicyclo[3.2.1]octan-1-yl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 67440944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).