tert-butyl 3-[2-[(3,4-dimethylcyclohexyl)amino]ethyl]pyrrolidine-1-carboxylate

C19H36N2O2 — CID 107249047

IUPACtert-butyl 3-[2-[(3,4-dimethylcyclohexyl)amino]ethyl]pyrrolidine-1-carboxylate
SMILESCC1CCC(NCCC2CCN(C(=O)OC(C)(C)C)C2)CC1C
InChIInChI=1S/C19H36N2O2/c1-14-6-7-17(12-15(14)2)20-10-8-16-9-11-21(13-16)18(22)23-19(3,4)5/h14-17,20H,6-13H2,1-5H3
InChIKeyZYNSRBBXXHFTIL-UHFFFAOYSA-N
MW324.51 g/mol
LogP4.05
Rot. Bonds4

About tert-butyl 3-[2-[(3,4-dimethylcyclohexyl)amino]ethyl]pyrrolidine-1-carboxylate

tert-butyl 3-[2-[(3,4-dimethylcyclohexyl)amino]ethyl]pyrrolidine-1-carboxylate (PubChem CID 107249047) has the molecular formula C19H36N2O2 and a molecular weight of 324.51 g/mol. Its IUPAC name is tert-butyl 3-[2-[(3,4-dimethylcyclohexyl)amino]ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[(3,4-dimethylcyclohexyl)amino]ethyl]pyrrolidine-1-carboxylate
PubChem CID107249047
Molecular FormulaC19H36N2O2
Molecular Weight324.51 g/mol
Exact Mass324.28
IUPAC Nametert-butyl 3-[2-[(3,4-dimethylcyclohexyl)amino]ethyl]pyrrolidine-1-carboxylate
SMILESCC1CCC(NCCC2CCN(C(=O)OC(C)(C)C)C2)CC1C
InChIInChI=1S/C19H36N2O2/c1-14-6-7-17(12-15(14)2)20-10-8-16-9-11-21(13-16)18(22)23-19(3,4)5/h14-17,20H,6-13H2,1-5H3
InChIKeyZYNSRBBXXHFTIL-UHFFFAOYSA-N
XLogP4.05
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[2-[(1-methylpyrrolidin-3-yl)amino]ethyl]pyrrolidine-1-carboxylate
CID 103748312
tert-butyl 3-[2-(oxan-4-ylamino)ethyl]pyrrolidine-1-carboxylate
CID 103699268
tert-butyl (3R)-3-[2-(cyclopropylamino)ethyl]piperidine-1-carboxylate
CID 97172112
tert-butyl 3-[2-[(2-methylcyclopentyl)amino]ethyl]pyrrolidine-1-carboxylate
CID 103748309
tert-butyl 3-[2-[(3-ethylcyclopentyl)amino]ethyl]piperidine-1-carboxylate
CID 103699329
tert-butyl 3-[2-(piperidin-3-ylamino)ethyl]pyrrolidine-1-carboxylate
CID 107249072
tert-butyl 3-[2-[(3-aminocyclohexyl)amino]ethyl]piperidine-1-carboxylate
CID 107249788
tert-butyl 3-[2-(azepan-4-ylamino)ethyl]pyrrolidine-1-carboxylate
CID 107249100
tert-butyl (3R)-3-[2-(ethylamino)ethyl]pyrrolidine-1-carboxylate
CID 71635386
tert-butyl 3-[2-[(2,2-dimethyloxan-4-yl)amino]ethyl]pyrrolidine-1-carboxylate
CID 107249108
tert-butyl 3-[2-(oxan-4-yl)ethylamino]pyrrolidine-1-carboxylate
CID 167013141
tert-butyl 3-[2-(1-azabicyclo[3.2.1]octan-4-ylamino)ethyl]pyrrolidine-1-carboxylate
CID 107249052

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[(3,4-dimethylcyclohexyl)amino]ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[(3,4-dimethylcyclohexyl)amino]ethyl]pyrrolidine-1-carboxylate (CID 107249047) is tert-butyl 3-[2-[(3,4-dimethylcyclohexyl)amino]ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[(3,4-dimethylcyclohexyl)amino]ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[(3,4-dimethylcyclohexyl)amino]ethyl]pyrrolidine-1-carboxylate is CC1CCC(NCCC2CCN(C(=O)OC(C)(C)C)C2)CC1C.
What is the InChIKey of tert-butyl 3-[2-[(3,4-dimethylcyclohexyl)amino]ethyl]pyrrolidine-1-carboxylate?
The InChIKey is ZYNSRBBXXHFTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N2O2/c1-14-6-7-17(12-15(14)2)20-10-8-16-9-11-21(13-16)18(22)23-19(3,4)5/h14-17,20H,6-13H2,1-5H3.
What are the key properties of tert-butyl 3-[2-[(3,4-dimethylcyclohexyl)amino]ethyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[2-[(3,4-dimethylcyclohexyl)amino]ethyl]pyrrolidine-1-carboxylate has a molecular weight of 324.51 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[(3,4-dimethylcyclohexyl)amino]ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107249047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).