(2S)-1-[2-[(3-phenyl-1-tricyclo[5.3.0.03,9]decanyl)amino]acetyl]pyrrolidine-2-carbonitrile

C23H29N3O — CID 70313389

IUPAC(2S)-1-[2-[(3-phenyl-1-tricyclo[5.3.0.03,9]decanyl)amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNC12CC3CC1CCCC3(c1ccccc1)C2
InChIInChI=1S/C23H29N3O/c24-14-20-9-5-11-26(20)21(27)15-25-23-13-19-12-18(23)8-4-10-22(19,16-23)17-6-2-1-3-7-17/h1-3,6-7,18-20,25H,4-5,8-13,15-16H2/t18?,19?,20-,22?,23?/m0/s1
InChIKeyDQWXUDLJHKUESB-XAIMJQSSSA-N
MW363.51 g/mol
LogP3.38
Rot. Bonds4

About (2S)-1-[2-[(3-phenyl-1-tricyclo[5.3.0.03,9]decanyl)amino]acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-[(3-phenyl-1-tricyclo[5.3.0.03,9]decanyl)amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 70313389) has the molecular formula C23H29N3O and a molecular weight of 363.51 g/mol. Its IUPAC name is (2S)-1-[2-[(3-phenyl-1-tricyclo[5.3.0.03,9]decanyl)amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-[(3-phenyl-1-tricyclo[5.3.0.03,9]decanyl)amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID70313389
Molecular FormulaC23H29N3O
Molecular Weight363.51 g/mol
Exact Mass363.23
IUPAC Name(2S)-1-[2-[(3-phenyl-1-tricyclo[5.3.0.03,9]decanyl)amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNC12CC3CC1CCCC3(c1ccccc1)C2
InChIInChI=1S/C23H29N3O/c24-14-20-9-5-11-26(20)21(27)15-25-23-13-19-12-18(23)8-4-10-22(19,16-23)17-6-2-1-3-7-17/h1-3,6-7,18-20,25H,4-5,8-13,15-16H2/t18?,19?,20-,22?,23?/m0/s1
InChIKeyDQWXUDLJHKUESB-XAIMJQSSSA-N
XLogP3.38
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(3-phenyl-1-tricyclo[5.3.0.03,9]decanyl)amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[(3-phenyl-1-tricyclo[5.3.0.03,9]decanyl)amino]acetyl]pyrrolidine-2-carbonitrile (CID 70313389) is (2S)-1-[2-[(3-phenyl-1-tricyclo[5.3.0.03,9]decanyl)amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[(3-phenyl-1-tricyclo[5.3.0.03,9]decanyl)amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[(3-phenyl-1-tricyclo[5.3.0.03,9]decanyl)amino]acetyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)CNC12CC3CC1CCCC3(c1ccccc1)C2.
What is the InChIKey of (2S)-1-[2-[(3-phenyl-1-tricyclo[5.3.0.03,9]decanyl)amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is DQWXUDLJHKUESB-XAIMJQSSSA-N. The full InChI is InChI=1S/C23H29N3O/c24-14-20-9-5-11-26(20)21(27)15-25-23-13-19-12-18(23)8-4-10-22(19,16-23)17-6-2-1-3-7-17/h1-3,6-7,18-20,25H,4-5,8-13,15-16H2/t18?,19?,20-,22?,23?/m0/s1.
What are the key properties of (2S)-1-[2-[(3-phenyl-1-tricyclo[5.3.0.03,9]decanyl)amino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-[(3-phenyl-1-tricyclo[5.3.0.03,9]decanyl)amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 363.51 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(3-phenyl-1-tricyclo[5.3.0.03,9]decanyl)amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 70313389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).