2-(4-chlorophenyl)-2-[1-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]piperidin-4-ylidene]acetonitrile

C20H24ClN3O2 — CID 171473550

IUPAC2-(4-chlorophenyl)-2-[1-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]piperidin-4-ylidene]acetonitrile
SMILESCOC[C@@H]1CCCN1C(=O)N1CCC(=C(C#N)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H24ClN3O2/c1-26-14-18-3-2-10-24(18)20(25)23-11-8-16(9-12-23)19(13-22)15-4-6-17(21)7-5-15/h4-7,18H,2-3,8-12,14H2,1H3/t18-/m0/s1
InChIKeyJYFPALAJFVSRGG-SFHVURJKSA-N
MW373.88 g/mol
LogP3.94
Rot. Bonds3

About 2-(4-chlorophenyl)-2-[1-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]piperidin-4-ylidene]acetonitrile

2-(4-chlorophenyl)-2-[1-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]piperidin-4-ylidene]acetonitrile (PubChem CID 171473550) has the molecular formula C20H24ClN3O2 and a molecular weight of 373.88 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-[1-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]piperidin-4-ylidene]acetonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-[1-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]piperidin-4-ylidene]acetonitrile
PubChem CID171473550
Molecular FormulaC20H24ClN3O2
Molecular Weight373.88 g/mol
Exact Mass373.16
IUPAC Name2-(4-chlorophenyl)-2-[1-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]piperidin-4-ylidene]acetonitrile
SMILESCOC[C@@H]1CCCN1C(=O)N1CCC(=C(C#N)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H24ClN3O2/c1-26-14-18-3-2-10-24(18)20(25)23-11-8-16(9-12-23)19(13-22)15-4-6-17(21)7-5-15/h4-7,18H,2-3,8-12,14H2,1H3/t18-/m0/s1
InChIKeyJYFPALAJFVSRGG-SFHVURJKSA-N
XLogP3.94
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-[1-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]piperidin-4-ylidene]acetonitrile?
The IUPAC name of 2-(4-chlorophenyl)-2-[1-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]piperidin-4-ylidene]acetonitrile (CID 171473550) is 2-(4-chlorophenyl)-2-[1-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]piperidin-4-ylidene]acetonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-2-[1-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]piperidin-4-ylidene]acetonitrile?
The canonical SMILES for 2-(4-chlorophenyl)-2-[1-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]piperidin-4-ylidene]acetonitrile is COC[C@@H]1CCCN1C(=O)N1CCC(=C(C#N)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-(4-chlorophenyl)-2-[1-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]piperidin-4-ylidene]acetonitrile?
The InChIKey is JYFPALAJFVSRGG-SFHVURJKSA-N. The full InChI is InChI=1S/C20H24ClN3O2/c1-26-14-18-3-2-10-24(18)20(25)23-11-8-16(9-12-23)19(13-22)15-4-6-17(21)7-5-15/h4-7,18H,2-3,8-12,14H2,1H3/t18-/m0/s1.
What are the key properties of 2-(4-chlorophenyl)-2-[1-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]piperidin-4-ylidene]acetonitrile?
2-(4-chlorophenyl)-2-[1-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]piperidin-4-ylidene]acetonitrile has a molecular weight of 373.88 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-[1-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]piperidin-4-ylidene]acetonitrile is sourced from PubChem (CID 171473550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).