tert-butyl (3S)-3-cyano-4-[2-[(1S,3R)-3-methylcyclohexyl]acetyl]piperazine-1-carboxylate

C19H31N3O3 — CID 124866204

IUPACtert-butyl (3S)-3-cyano-4-[2-[(1S,3R)-3-methylcyclohexyl]acetyl]piperazine-1-carboxylate
SMILESC[C@@H]1CCC[C@H](CC(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2C#N)C1
InChIInChI=1S/C19H31N3O3/c1-14-6-5-7-15(10-14)11-17(23)22-9-8-21(13-16(22)12-20)18(24)25-19(2,3)4/h14-16H,5-11,13H2,1-4H3/t14-,15+,16-/m1/s1
InChIKeyOSYBMRCHZIRSOK-OWCLPIDISA-N
MW349.48 g/mol
LogP3.17
Rot. Bonds2

About tert-butyl (3S)-3-cyano-4-[2-[(1S,3R)-3-methylcyclohexyl]acetyl]piperazine-1-carboxylate

tert-butyl (3S)-3-cyano-4-[2-[(1S,3R)-3-methylcyclohexyl]acetyl]piperazine-1-carboxylate (PubChem CID 124866204) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is tert-butyl (3S)-3-cyano-4-[2-[(1S,3R)-3-methylcyclohexyl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-cyano-4-[2-[(1S,3R)-3-methylcyclohexyl]acetyl]piperazine-1-carboxylate
PubChem CID124866204
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Nametert-butyl (3S)-3-cyano-4-[2-[(1S,3R)-3-methylcyclohexyl]acetyl]piperazine-1-carboxylate
SMILESC[C@@H]1CCC[C@H](CC(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2C#N)C1
InChIInChI=1S/C19H31N3O3/c1-14-6-5-7-15(10-14)11-17(23)22-9-8-21(13-16(22)12-20)18(24)25-19(2,3)4/h14-16H,5-11,13H2,1-4H3/t14-,15+,16-/m1/s1
InChIKeyOSYBMRCHZIRSOK-OWCLPIDISA-N
XLogP3.17
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3S)-3-cyano-4-[2-[(1S,3R)-3-methylcyclohexyl]acetyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-3-cyano-4-[2-(3-cyclopentylpropanoylamino)acetyl]piperazine-1-carboxylate
CID 96529122
1-(cyclohexylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 42609004
tert-butyl 4-(2-methoxyacetyl)-3-methylpiperazine-1-carboxylate
CID 110460531
tert-butyl (3S)-3-(2-amino-2-oxoethyl)piperidine-1-carboxylate
CID 156540665
tert-butyl 3-(3-methylcyclohexanecarbonyl)pyrrolidine-1-carboxylate
CID 107092003
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl (2R)-2-cyanopiperidine-1-carboxylate
CID 7019482
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]acetic acid
CID 4115028
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 2763851
tert-butyl (3R,5S)-3-(hydroxymethyl)-5-methylpiperidine-1-carboxylate
CID 118006982
tert-butyl (3S)-4-carbonochloridoyl-3-ethylpiperazine-1-carboxylate
CID 87713865
tert-butyl (3R)-3-cyano-4-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]piperazine-1-carboxylate
CID 96529116

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-cyano-4-[2-[(1S,3R)-3-methylcyclohexyl]acetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-cyano-4-[2-[(1S,3R)-3-methylcyclohexyl]acetyl]piperazine-1-carboxylate (CID 124866204) is tert-butyl (3S)-3-cyano-4-[2-[(1S,3R)-3-methylcyclohexyl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-cyano-4-[2-[(1S,3R)-3-methylcyclohexyl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-cyano-4-[2-[(1S,3R)-3-methylcyclohexyl]acetyl]piperazine-1-carboxylate is C[C@@H]1CCC[C@H](CC(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2C#N)C1.
What is the InChIKey of tert-butyl (3S)-3-cyano-4-[2-[(1S,3R)-3-methylcyclohexyl]acetyl]piperazine-1-carboxylate?
The InChIKey is OSYBMRCHZIRSOK-OWCLPIDISA-N. The full InChI is InChI=1S/C19H31N3O3/c1-14-6-5-7-15(10-14)11-17(23)22-9-8-21(13-16(22)12-20)18(24)25-19(2,3)4/h14-16H,5-11,13H2,1-4H3/t14-,15+,16-/m1/s1.
What are the key properties of tert-butyl (3S)-3-cyano-4-[2-[(1S,3R)-3-methylcyclohexyl]acetyl]piperazine-1-carboxylate?
tert-butyl (3S)-3-cyano-4-[2-[(1S,3R)-3-methylcyclohexyl]acetyl]piperazine-1-carboxylate has a molecular weight of 349.48 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-cyano-4-[2-[(1S,3R)-3-methylcyclohexyl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 124866204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).