tert-butyl (3S)-3-[(2R)-2-cyano-3-(cyclohexylamino)-3-oxopropanoyl]piperidine-1-carboxylate

C20H31N3O4 — CID 94365140

IUPACtert-butyl (3S)-3-[(2R)-2-cyano-3-(cyclohexylamino)-3-oxopropanoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](C(=O)[C@@H](C#N)C(=O)NC2CCCCC2)C1
InChIInChI=1S/C20H31N3O4/c1-20(2,3)27-19(26)23-11-7-8-14(13-23)17(24)16(12-21)18(25)22-15-9-5-4-6-10-15/h14-16H,4-11,13H2,1-3H3,(H,22,25)/t14-,16+/m0/s1
InChIKeyOEOPMQOMVIQLDR-GOEBONIOSA-N
MW377.49 g/mol
LogP2.79
Rot. Bonds4

About tert-butyl (3S)-3-[(2R)-2-cyano-3-(cyclohexylamino)-3-oxopropanoyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[(2R)-2-cyano-3-(cyclohexylamino)-3-oxopropanoyl]piperidine-1-carboxylate (PubChem CID 94365140) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2R)-2-cyano-3-(cyclohexylamino)-3-oxopropanoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(2R)-2-cyano-3-(cyclohexylamino)-3-oxopropanoyl]piperidine-1-carboxylate
PubChem CID94365140
Molecular FormulaC20H31N3O4
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC Nametert-butyl (3S)-3-[(2R)-2-cyano-3-(cyclohexylamino)-3-oxopropanoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](C(=O)[C@@H](C#N)C(=O)NC2CCCCC2)C1
InChIInChI=1S/C20H31N3O4/c1-20(2,3)27-19(26)23-11-7-8-14(13-23)17(24)16(12-21)18(25)22-15-9-5-4-6-10-15/h14-16H,4-11,13H2,1-3H3,(H,22,25)/t14-,16+/m0/s1
InChIKeyOEOPMQOMVIQLDR-GOEBONIOSA-N
XLogP2.79
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-3-(2,2-dicyano-1-methoxyethenyl)piperidine-1-carboxylate
CID 93481128
tert-butyl (3S)-3-[cyclohexyl(cyclohexylcarbamoyl)carbamoyl]piperidine-1-carboxylate
CID 59918929
tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 171397391
tert-butyl 3-[1-(cyclohexylamino)ethyl]piperidine-1-carboxylate
CID 103649308
tert-butyl (3S)-3-(2-cyanoacetyl)piperidine-1-carboxylate
CID 1448007
tert-butyl (3R)-3-(prop-2-ynylamino)azepane-1-carboxylate
CID 164579162
tert-butyl 3-(2,3-dimethylbutan-2-ylcarbamoyl)piperidine-1-carboxylate
CID 160697119
tert-butyl (3R)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]piperidine-1-carboxylate
CID 66564157
tert-butyl (3S)-3-[[(1R,2R)-2-methylcyclohexyl]carbamoyl]piperidine-1-carboxylate
CID 124750324
tert-butyl 3-(1-cyano-2-oxoethyl)piperidine-1-carboxylate
CID 91132980
tert-butyl 3-(carbamoylamino)piperidine-1-carboxylate
CID 22357480
tert-butyl 3-(1-cyclopropylethylamino)azepane-1-carboxylate
CID 103729707

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2R)-2-cyano-3-(cyclohexylamino)-3-oxopropanoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(2R)-2-cyano-3-(cyclohexylamino)-3-oxopropanoyl]piperidine-1-carboxylate (CID 94365140) is tert-butyl (3S)-3-[(2R)-2-cyano-3-(cyclohexylamino)-3-oxopropanoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(2R)-2-cyano-3-(cyclohexylamino)-3-oxopropanoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(2R)-2-cyano-3-(cyclohexylamino)-3-oxopropanoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](C(=O)[C@@H](C#N)C(=O)NC2CCCCC2)C1.
What is the InChIKey of tert-butyl (3S)-3-[(2R)-2-cyano-3-(cyclohexylamino)-3-oxopropanoyl]piperidine-1-carboxylate?
The InChIKey is OEOPMQOMVIQLDR-GOEBONIOSA-N. The full InChI is InChI=1S/C20H31N3O4/c1-20(2,3)27-19(26)23-11-7-8-14(13-23)17(24)16(12-21)18(25)22-15-9-5-4-6-10-15/h14-16H,4-11,13H2,1-3H3,(H,22,25)/t14-,16+/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(2R)-2-cyano-3-(cyclohexylamino)-3-oxopropanoyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[(2R)-2-cyano-3-(cyclohexylamino)-3-oxopropanoyl]piperidine-1-carboxylate has a molecular weight of 377.49 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(2R)-2-cyano-3-(cyclohexylamino)-3-oxopropanoyl]piperidine-1-carboxylate is sourced from PubChem (CID 94365140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).