(2S)-1-[2-[[4-(4-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile

C21H24ClN3O2 — CID 87716008

IUPAC(2S)-1-[2-[[4-(4-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile
SMILESC#CC1CC[C@@H](C#N)N1C(=O)CNC1CCC(Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H24ClN3O2/c1-2-17-7-8-18(13-23)25(17)21(26)14-24-16-5-11-20(12-6-16)27-19-9-3-15(22)4-10-19/h1,3-4,9-10,16-18,20,24H,5-8,11-12,14H2/t16?,17?,18-,20?/m0/s1
InChIKeyIUPLMQCDBFQDLM-WZXTXQKWSA-N
MW385.90 g/mol
LogP3.14
Rot. Bonds5

About (2S)-1-[2-[[4-(4-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile

(2S)-1-[2-[[4-(4-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile (PubChem CID 87716008) has the molecular formula C21H24ClN3O2 and a molecular weight of 385.90 g/mol. Its IUPAC name is (2S)-1-[2-[[4-(4-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-[[4-(4-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile
PubChem CID87716008
Molecular FormulaC21H24ClN3O2
Molecular Weight385.90 g/mol
Exact Mass385.16
IUPAC Name(2S)-1-[2-[[4-(4-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile
SMILESC#CC1CC[C@@H](C#N)N1C(=O)CNC1CCC(Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H24ClN3O2/c1-2-17-7-8-18(13-23)25(17)21(26)14-24-16-5-11-20(12-6-16)27-19-9-3-15(22)4-10-19/h1,3-4,9-10,16-18,20,24H,5-8,11-12,14H2/t16?,17?,18-,20?/m0/s1
InChIKeyIUPLMQCDBFQDLM-WZXTXQKWSA-N
XLogP3.14
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[4-(4-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[[4-(4-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile (CID 87716008) is (2S)-1-[2-[[4-(4-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[[4-(4-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[[4-(4-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile is C#CC1CC[C@@H](C#N)N1C(=O)CNC1CCC(Oc2ccc(Cl)cc2)CC1.
What is the InChIKey of (2S)-1-[2-[[4-(4-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile?
The InChIKey is IUPLMQCDBFQDLM-WZXTXQKWSA-N. The full InChI is InChI=1S/C21H24ClN3O2/c1-2-17-7-8-18(13-23)25(17)21(26)14-24-16-5-11-20(12-6-16)27-19-9-3-15(22)4-10-19/h1,3-4,9-10,16-18,20,24H,5-8,11-12,14H2/t16?,17?,18-,20?/m0/s1.
What are the key properties of (2S)-1-[2-[[4-(4-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile?
(2S)-1-[2-[[4-(4-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile has a molecular weight of 385.90 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[4-(4-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 87716008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).