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

C19H24ClN3O2 — CID 11024849

IUPAC(2S)-1-[2-[[4-(4-chlorophenoxy)cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNC1CCC(Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H24ClN3O2/c20-14-3-7-17(8-4-14)25-18-9-5-15(6-10-18)22-13-19(24)23-11-1-2-16(23)12-21/h3-4,7-8,15-16,18,22H,1-2,5-6,9-11,13H2/t15?,16-,18?/m0/s1
InChIKeyVJFNGIWWGJYYIT-PQUAAJSLSA-N
MW361.87 g/mol
LogP3.13
Rot. Bonds5

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

(2S)-1-[2-[[4-(4-chlorophenoxy)cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 11024849) has the molecular formula C19H24ClN3O2 and a molecular weight of 361.87 g/mol. Its IUPAC name is (2S)-1-[2-[[4-(4-chlorophenoxy)cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-[[4-(4-chlorophenoxy)cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID11024849
Molecular FormulaC19H24ClN3O2
Molecular Weight361.87 g/mol
Exact Mass361.16
IUPAC Name(2S)-1-[2-[[4-(4-chlorophenoxy)cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNC1CCC(Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H24ClN3O2/c20-14-3-7-17(8-4-14)25-18-9-5-15(6-10-18)22-13-19(24)23-11-1-2-16(23)12-21/h3-4,7-8,15-16,18,22H,1-2,5-6,9-11,13H2/t15?,16-,18?/m0/s1
InChIKeyVJFNGIWWGJYYIT-PQUAAJSLSA-N
XLogP3.13
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.87
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[4-(4-chlorophenoxy)cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[[4-(4-chlorophenoxy)cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 11024849) is (2S)-1-[2-[[4-(4-chlorophenoxy)cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[[4-(4-chlorophenoxy)cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[[4-(4-chlorophenoxy)cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)CNC1CCC(Oc2ccc(Cl)cc2)CC1.
What is the InChIKey of (2S)-1-[2-[[4-(4-chlorophenoxy)cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is VJFNGIWWGJYYIT-PQUAAJSLSA-N. The full InChI is InChI=1S/C19H24ClN3O2/c20-14-3-7-17(8-4-14)25-18-9-5-15(6-10-18)22-13-19(24)23-11-1-2-16(23)12-21/h3-4,7-8,15-16,18,22H,1-2,5-6,9-11,13H2/t15?,16-,18?/m0/s1.
What are the key properties of (2S)-1-[2-[[4-(4-chlorophenoxy)cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-[[4-(4-chlorophenoxy)cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 361.87 g/mol, XLogP of 3.13, 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]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 11024849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).