(2S)-1-[2-[(1-ethoxy-3-tricyclo[3.3.1.03,7]nonanyl)amino]acetyl]pyrrolidine-2-carbonitrile

C18H27N3O2 — CID 24853437

IUPAC(2S)-1-[2-[(1-ethoxy-3-tricyclo[3.3.1.03,7]nonanyl)amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCCOC12CC3CC(C1)C(NCC(=O)N1CCC[C@H]1C#N)(C3)C2
InChIInChI=1S/C18H27N3O2/c1-2-23-17-7-13-6-14(9-17)18(8-13,12-17)20-11-16(22)21-5-3-4-15(21)10-19/h13-15,20H,2-9,11-12H2,1H3/t13?,14?,15-,17?,18?/m0/s1
InChIKeyQEOOQFHAQKFLFM-FMVYEHJMSA-N
MW317.43 g/mol
LogP1.83
Rot. Bonds5

About (2S)-1-[2-[(1-ethoxy-3-tricyclo[3.3.1.03,7]nonanyl)amino]acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-[(1-ethoxy-3-tricyclo[3.3.1.03,7]nonanyl)amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 24853437) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is (2S)-1-[2-[(1-ethoxy-3-tricyclo[3.3.1.03,7]nonanyl)amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-[(1-ethoxy-3-tricyclo[3.3.1.03,7]nonanyl)amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID24853437
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name(2S)-1-[2-[(1-ethoxy-3-tricyclo[3.3.1.03,7]nonanyl)amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCCOC12CC3CC(C1)C(NCC(=O)N1CCC[C@H]1C#N)(C3)C2
InChIInChI=1S/C18H27N3O2/c1-2-23-17-7-13-6-14(9-17)18(8-13,12-17)20-11-16(22)21-5-3-4-15(21)10-19/h13-15,20H,2-9,11-12H2,1H3/t13?,14?,15-,17?,18?/m0/s1
InChIKeyQEOOQFHAQKFLFM-FMVYEHJMSA-N
XLogP1.83
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[2-[(1-ethoxy-3-tricyclo[3.3.1.03,7]nonanyl)amino]acetyl]pyrrolidine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(1-ethoxy-3-tricyclo[3.3.1.03,7]nonanyl)amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[(1-ethoxy-3-tricyclo[3.3.1.03,7]nonanyl)amino]acetyl]pyrrolidine-2-carbonitrile (CID 24853437) is (2S)-1-[2-[(1-ethoxy-3-tricyclo[3.3.1.03,7]nonanyl)amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[(1-ethoxy-3-tricyclo[3.3.1.03,7]nonanyl)amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[(1-ethoxy-3-tricyclo[3.3.1.03,7]nonanyl)amino]acetyl]pyrrolidine-2-carbonitrile is CCOC12CC3CC(C1)C(NCC(=O)N1CCC[C@H]1C#N)(C3)C2.
What is the InChIKey of (2S)-1-[2-[(1-ethoxy-3-tricyclo[3.3.1.03,7]nonanyl)amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is QEOOQFHAQKFLFM-FMVYEHJMSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-2-23-17-7-13-6-14(9-17)18(8-13,12-17)20-11-16(22)21-5-3-4-15(21)10-19/h13-15,20H,2-9,11-12H2,1H3/t13?,14?,15-,17?,18?/m0/s1.
What are the key properties of (2S)-1-[2-[(1-ethoxy-3-tricyclo[3.3.1.03,7]nonanyl)amino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-[(1-ethoxy-3-tricyclo[3.3.1.03,7]nonanyl)amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 317.43 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(1-ethoxy-3-tricyclo[3.3.1.03,7]nonanyl)amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 24853437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).