(2S,4S)-1-[(2S)-2-amino-2-(1-bicyclo[2.2.1]heptanyl)acetyl]-4-methylpiperidine-2-carbonitrile

C16H25N3O — CID 121336015

IUPAC(2S,4S)-1-[(2S)-2-amino-2-(1-bicyclo[2.2.1]heptanyl)acetyl]-4-methylpiperidine-2-carbonitrile
SMILESC[C@H]1CCN(C(=O)[C@@H](N)C23CCC(CC2)C3)[C@H](C#N)C1
InChIInChI=1S/C16H25N3O/c1-11-4-7-19(13(8-11)10-17)15(20)14(18)16-5-2-12(9-16)3-6-16/h11-14H,2-9,18H2,1H3/t11-,12?,13-,14+,16?/m0/s1
InChIKeyNLROPDKFPJTPGR-NSVFMMHJSA-N
MW275.40 g/mol
LogP2.04
Rot. Bonds2

About (2S,4S)-1-[(2S)-2-amino-2-(1-bicyclo[2.2.1]heptanyl)acetyl]-4-methylpiperidine-2-carbonitrile

(2S,4S)-1-[(2S)-2-amino-2-(1-bicyclo[2.2.1]heptanyl)acetyl]-4-methylpiperidine-2-carbonitrile (PubChem CID 121336015) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-2-amino-2-(1-bicyclo[2.2.1]heptanyl)acetyl]-4-methylpiperidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[(2S)-2-amino-2-(1-bicyclo[2.2.1]heptanyl)acetyl]-4-methylpiperidine-2-carbonitrile
PubChem CID121336015
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name(2S,4S)-1-[(2S)-2-amino-2-(1-bicyclo[2.2.1]heptanyl)acetyl]-4-methylpiperidine-2-carbonitrile
SMILESC[C@H]1CCN(C(=O)[C@@H](N)C23CCC(CC2)C3)[C@H](C#N)C1
InChIInChI=1S/C16H25N3O/c1-11-4-7-19(13(8-11)10-17)15(20)14(18)16-5-2-12(9-16)3-6-16/h11-14H,2-9,18H2,1H3/t11-,12?,13-,14+,16?/m0/s1
InChIKeyNLROPDKFPJTPGR-NSVFMMHJSA-N
XLogP2.04
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,4S)-1-[(2S)-2-amino-2-(1-bicyclo[2.2.1]heptanyl)acetyl]-4-methylpiperidine-2-carbonitrile with MolForge

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Related Compounds

(2S,4R)-1-[2-amino-2-(3-methoxy-1-adamantyl)acetyl]-4-methylpyrrolidine-2-carbonitrile
CID 118030690
(2S,4R)-1-[2-amino-2-(3-aminooxy-1-adamantyl)acetyl]-4-methylpyrrolidine-2-carbonitrile
CID 90243520
methyl (2S,4R)-2-cyano-4-methylpiperidine-1-carboxylate
CID 25198036
1-(2-amino-3-methylbutanoyl)azetidine-2-carbonitrile
CID 56593241
(5S)-4-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-4-azaspiro[2.4]heptane-5-carbonitrile
CID 163846804
2-amino-2-(3-hydroxy-1-adamantyl)-1-(6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)ethanone
CID 126710006
(3S)-2-[(2S)-2-amino-2-(3-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)acetyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 139418247
3-(2,4-dimethylpiperidin-1-yl)-2-methyl-3-oxopropanenitrile
CID 62332512
(1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-6,6-dideuterio-2-azabicyclo[3.1.0]hexane-3-(15N)carbonitrile
CID 119057257
[3-[1-amino-2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-1-tricyclo[4.3.1.13,8]undecanyl] 2-amino-3-(4-hydroxyphenyl)propanoate
CID 123382542
(3S,5S)-2-[2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 90287705
(1S,3S,5S)-2-[(2S)-2-amino-2-[(5S,7R)-3-fluoro-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 11419021

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S)-2-amino-2-(1-bicyclo[2.2.1]heptanyl)acetyl]-4-methylpiperidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[(2S)-2-amino-2-(1-bicyclo[2.2.1]heptanyl)acetyl]-4-methylpiperidine-2-carbonitrile (CID 121336015) is (2S,4S)-1-[(2S)-2-amino-2-(1-bicyclo[2.2.1]heptanyl)acetyl]-4-methylpiperidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[(2S)-2-amino-2-(1-bicyclo[2.2.1]heptanyl)acetyl]-4-methylpiperidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[(2S)-2-amino-2-(1-bicyclo[2.2.1]heptanyl)acetyl]-4-methylpiperidine-2-carbonitrile is C[C@H]1CCN(C(=O)[C@@H](N)C23CCC(CC2)C3)[C@H](C#N)C1.
What is the InChIKey of (2S,4S)-1-[(2S)-2-amino-2-(1-bicyclo[2.2.1]heptanyl)acetyl]-4-methylpiperidine-2-carbonitrile?
The InChIKey is NLROPDKFPJTPGR-NSVFMMHJSA-N. The full InChI is InChI=1S/C16H25N3O/c1-11-4-7-19(13(8-11)10-17)15(20)14(18)16-5-2-12(9-16)3-6-16/h11-14H,2-9,18H2,1H3/t11-,12?,13-,14+,16?/m0/s1.
What are the key properties of (2S,4S)-1-[(2S)-2-amino-2-(1-bicyclo[2.2.1]heptanyl)acetyl]-4-methylpiperidine-2-carbonitrile?
(2S,4S)-1-[(2S)-2-amino-2-(1-bicyclo[2.2.1]heptanyl)acetyl]-4-methylpiperidine-2-carbonitrile has a molecular weight of 275.40 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2S)-2-amino-2-(1-bicyclo[2.2.1]heptanyl)acetyl]-4-methylpiperidine-2-carbonitrile is sourced from PubChem (CID 121336015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).