(2S)-1-[(2S)-1-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

C22H27N3O2 — CID 10090257

IUPAC(2S)-1-[(2S)-1-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)C[C@H]1CCc2ccccc2C1
InChIInChI=1S/C22H27N3O2/c23-15-19-7-3-11-24(19)22(27)20-8-4-12-25(20)21(26)14-16-9-10-17-5-1-2-6-18(17)13-16/h1-2,5-6,16,19-20H,3-4,7-14H2/t16-,19-,20-/m0/s1
InChIKeyQMJJXAFXBUQILR-VDGAXYAQSA-N
MW365.48 g/mol
LogP2.69
Rot. Bonds3

About (2S)-1-[(2S)-1-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S)-1-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 10090257) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S)-1-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID10090257
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name(2S)-1-[(2S)-1-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)C[C@H]1CCc2ccccc2C1
InChIInChI=1S/C22H27N3O2/c23-15-19-7-3-11-24(19)22(27)20-8-4-12-25(20)21(26)14-16-9-10-17-5-1-2-6-18(17)13-16/h1-2,5-6,16,19-20H,3-4,7-14H2/t16-,19-,20-/m0/s1
InChIKeyQMJJXAFXBUQILR-VDGAXYAQSA-N
XLogP2.69
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-1-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S)-1-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (CID 10090257) is (2S)-1-[(2S)-1-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S)-1-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S)-1-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)C[C@H]1CCc2ccccc2C1.
What is the InChIKey of (2S)-1-[(2S)-1-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is QMJJXAFXBUQILR-VDGAXYAQSA-N. The full InChI is InChI=1S/C22H27N3O2/c23-15-19-7-3-11-24(19)22(27)20-8-4-12-25(20)21(26)14-16-9-10-17-5-1-2-6-18(17)13-16/h1-2,5-6,16,19-20H,3-4,7-14H2/t16-,19-,20-/m0/s1.
What are the key properties of (2S)-1-[(2S)-1-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S)-1-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 365.48 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-1-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 10090257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).