(2S)-1-[2-(heptylamino)acetyl]pyrrolidine-2-carbonitrile

C14H25N3O — CID 11791651

IUPAC(2S)-1-[2-(heptylamino)acetyl]pyrrolidine-2-carbonitrile
SMILESCCCCCCCNCC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C14H25N3O/c1-2-3-4-5-6-9-16-12-14(18)17-10-7-8-13(17)11-15/h13,16H,2-10,12H2,1H3/t13-/m0/s1
InChIKeyBHTAPMZHKDEKIS-ZDUSSCGKSA-N
MW251.37 g/mol
LogP2.06
Rot. Bonds8

About (2S)-1-[2-(heptylamino)acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-(heptylamino)acetyl]pyrrolidine-2-carbonitrile (PubChem CID 11791651) has the molecular formula C14H25N3O and a molecular weight of 251.37 g/mol. Its IUPAC name is (2S)-1-[2-(heptylamino)acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-(heptylamino)acetyl]pyrrolidine-2-carbonitrile
PubChem CID11791651
Molecular FormulaC14H25N3O
Molecular Weight251.37 g/mol
Exact Mass251.20
IUPAC Name(2S)-1-[2-(heptylamino)acetyl]pyrrolidine-2-carbonitrile
SMILESCCCCCCCNCC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C14H25N3O/c1-2-3-4-5-6-9-16-12-14(18)17-10-7-8-13(17)11-15/h13,16H,2-10,12H2,1H3/t13-/m0/s1
InChIKeyBHTAPMZHKDEKIS-ZDUSSCGKSA-N
XLogP2.06
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,5R)-1-(N-cyclohexylglycyl)-5-ethynylpyrrolidine-2-carbonitrile
CID 9992723
(2S,5S)-1-(N-cyclopentylglycyl)-5-methylpyrrolidine-2-carbonitrile
CID 10243173
(2S,5R)-1-(N-(tert-butyl)glycyl)-5-ethynylpyrrolidine-2-carbonitrile
CID 10376704
(2S,5R)-1-(N-cyclopentylglycyl)-5-ethynylpyrrolidine-2-carbonitrile
CID 10399628
(2S,5R)-1-(N-cyclopentylglycyl)-5-prop-1-ynylpyrrolidine-2-carbonitrile
CID 10445283
(2S)-1-[2-(tert-butylamino)acetyl]pyrrolidine-2-carbonitrile
CID 10932707
(2S)-1-[2-(cyclopentylamino)acetyl]pyrrolidine-2-carbonitrile
CID 11117606
N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-(propan-2-yl)ethanediamide
CID 3156743
1-(2-Cyclohexylamino-acetyl)-pyrrolidine-2-carbonitrile
CID 9795464
1-(2-Cycloheptylamino-acetyl)-pyrrolidine-2-carbonitrile
CID 9882325
1-[2-(3,3-Dimethyl-butylamino)-acetyl]-pyrrolidine-2-carbonitrile
CID 9903629
1-(2-Cyclobutylamino-acetyl)-pyrrolidine-2-carbonitrile
CID 10375745

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(heptylamino)acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-(heptylamino)acetyl]pyrrolidine-2-carbonitrile (CID 11791651) is (2S)-1-[2-(heptylamino)acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-(heptylamino)acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-(heptylamino)acetyl]pyrrolidine-2-carbonitrile is CCCCCCCNCC(=O)N1CCC[C@H]1C#N.
What is the InChIKey of (2S)-1-[2-(heptylamino)acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is BHTAPMZHKDEKIS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H25N3O/c1-2-3-4-5-6-9-16-12-14(18)17-10-7-8-13(17)11-15/h13,16H,2-10,12H2,1H3/t13-/m0/s1.
What are the key properties of (2S)-1-[2-(heptylamino)acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-(heptylamino)acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 251.37 g/mol, XLogP of 2.06, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(heptylamino)acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 11791651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).