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

C18H34N2O2 — CID 106639036

IUPACtert-butyl 2-[[(3,3-dimethylcyclohexyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC1(C)CCCC(NCC2CCCN2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H34N2O2/c1-17(2,3)22-16(21)20-11-7-9-15(20)13-19-14-8-6-10-18(4,5)12-14/h14-15,19H,6-13H2,1-5H3
InChIKeyUFZWWEPVNWOXIJ-UHFFFAOYSA-N
MW310.48 g/mol
LogP3.94
Rot. Bonds3

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

tert-butyl 2-[[(3,3-dimethylcyclohexyl)amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 106639036) has the molecular formula C18H34N2O2 and a molecular weight of 310.48 g/mol. Its IUPAC name is tert-butyl 2-[[(3,3-dimethylcyclohexyl)amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(3,3-dimethylcyclohexyl)amino]methyl]pyrrolidine-1-carboxylate
PubChem CID106639036
Molecular FormulaC18H34N2O2
Molecular Weight310.48 g/mol
Exact Mass310.26
IUPAC Nametert-butyl 2-[[(3,3-dimethylcyclohexyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC1(C)CCCC(NCC2CCCN2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H34N2O2/c1-17(2,3)22-16(21)20-11-7-9-15(20)13-19-14-8-6-10-18(4,5)12-14/h14-15,19H,6-13H2,1-5H3
InChIKeyUFZWWEPVNWOXIJ-UHFFFAOYSA-N
XLogP3.94
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[[(3,3-dimethylcyclopentyl)amino]methyl]pyrrolidine-1-carboxylate
CID 106639509
tert-butyl 2-[[(4,4-dimethylcycloheptyl)amino]methyl]pyrrolidine-1-carboxylate
CID 107248940
tert-butyl 2-[[(3,3-dimethylcyclopentyl)amino]methyl]piperidine-1-carboxylate
CID 106634503
tert-butyl 2-[[(4,4-dimethylcyclohexyl)amino]methyl]piperidine-1-carboxylate
CID 106633982
tert-butyl 2-[(cyclooctylamino)methyl]pyrrolidine-1-carboxylate
CID 106636324
tert-butyl 3-[[(3,3-dimethylcyclopentyl)amino]methyl]morpholine-4-carboxylate
CID 107249543
tert-butyl 2-[[(1-methylpyrrolidin-3-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 103748317
tert-butyl 2-[[(1,1-dioxothian-4-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 106636999
tert-butyl 2-[[(4-ethylcyclohexyl)amino]methyl]pyrrolidine-1-carboxylate
CID 106638143
tert-butyl 2-[[(3-methoxycarbonylcyclohexyl)amino]methyl]pyrrolidine-1-carboxylate
CID 112753639
tert-butyl 2-[(oxetan-3-ylamino)methyl]piperidine-1-carboxylate
CID 103874776
tert-butyl 2-(methylaminomethyl)pyrrolidine-1-carboxylate;ethane
CID 166086054

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(3,3-dimethylcyclohexyl)amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(3,3-dimethylcyclohexyl)amino]methyl]pyrrolidine-1-carboxylate (CID 106639036) is tert-butyl 2-[[(3,3-dimethylcyclohexyl)amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(3,3-dimethylcyclohexyl)amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(3,3-dimethylcyclohexyl)amino]methyl]pyrrolidine-1-carboxylate is CC1(C)CCCC(NCC2CCCN2C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-[[(3,3-dimethylcyclohexyl)amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is UFZWWEPVNWOXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O2/c1-17(2,3)22-16(21)20-11-7-9-15(20)13-19-14-8-6-10-18(4,5)12-14/h14-15,19H,6-13H2,1-5H3.
What are the key properties of tert-butyl 2-[[(3,3-dimethylcyclohexyl)amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[(3,3-dimethylcyclohexyl)amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 310.48 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(3,3-dimethylcyclohexyl)amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 106639036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).