tert-butyl 2-[[(4,4-dimethylcycloheptyl)amino]methyl]pyrrolidine-1-carboxylate

C19H36N2O2 — CID 107248940

IUPACtert-butyl 2-[[(4,4-dimethylcycloheptyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC1(C)CCCC(NCC2CCCN2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H36N2O2/c1-18(2,3)23-17(22)21-13-7-9-16(21)14-20-15-8-6-11-19(4,5)12-10-15/h15-16,20H,6-14H2,1-5H3
InChIKeyNVVGFLJDDMXGOT-UHFFFAOYSA-N
MW324.51 g/mol
LogP4.33
Rot. Bonds3

About tert-butyl 2-[[(4,4-dimethylcycloheptyl)amino]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[(4,4-dimethylcycloheptyl)amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 107248940) has the molecular formula C19H36N2O2 and a molecular weight of 324.51 g/mol. Its IUPAC name is tert-butyl 2-[[(4,4-dimethylcycloheptyl)amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(4,4-dimethylcycloheptyl)amino]methyl]pyrrolidine-1-carboxylate
PubChem CID107248940
Molecular FormulaC19H36N2O2
Molecular Weight324.51 g/mol
Exact Mass324.28
IUPAC Nametert-butyl 2-[[(4,4-dimethylcycloheptyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC1(C)CCCC(NCC2CCCN2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H36N2O2/c1-18(2,3)23-17(22)21-13-7-9-16(21)14-20-15-8-6-11-19(4,5)12-10-15/h15-16,20H,6-14H2,1-5H3
InChIKeyNVVGFLJDDMXGOT-UHFFFAOYSA-N
XLogP4.33
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[[(4,4-dimethylcyclohexyl)amino]methyl]piperidine-1-carboxylate
CID 106633982
tert-butyl 2-[[(3,3-dimethylcyclohexyl)amino]methyl]pyrrolidine-1-carboxylate
CID 106639036
tert-butyl 2-[[(3,3-dimethylcyclopentyl)amino]methyl]pyrrolidine-1-carboxylate
CID 106639509
tert-butyl 2-[(cyclooctylamino)methyl]pyrrolidine-1-carboxylate
CID 106636324
tert-butyl 2-[[(3,3-dimethylcyclopentyl)amino]methyl]piperidine-1-carboxylate
CID 106634503
tert-butyl 2-[[(4-ethylcyclohexyl)amino]methyl]pyrrolidine-1-carboxylate
CID 106638143
tert-butyl 2-[[(1,1-dioxothian-4-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 106636999
tert-butyl 2-[[(3-methoxycarbonylcyclohexyl)amino]methyl]pyrrolidine-1-carboxylate
CID 112753639
tert-butyl 2-[[(1-methylpyrrolidin-3-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 103748317
tert-butyl 3-[[(4,4-dimethylcycloheptyl)amino]methyl]pyrrolidine-1-carboxylate
CID 107242429
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-[[(4,4-dimethylcycloheptyl)amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(4,4-dimethylcycloheptyl)amino]methyl]pyrrolidine-1-carboxylate (CID 107248940) is tert-butyl 2-[[(4,4-dimethylcycloheptyl)amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(4,4-dimethylcycloheptyl)amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(4,4-dimethylcycloheptyl)amino]methyl]pyrrolidine-1-carboxylate is CC1(C)CCCC(NCC2CCCN2C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 2-[[(4,4-dimethylcycloheptyl)amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is NVVGFLJDDMXGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N2O2/c1-18(2,3)23-17(22)21-13-7-9-16(21)14-20-15-8-6-11-19(4,5)12-10-15/h15-16,20H,6-14H2,1-5H3.
What are the key properties of tert-butyl 2-[[(4,4-dimethylcycloheptyl)amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[(4,4-dimethylcycloheptyl)amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 324.51 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(4,4-dimethylcycloheptyl)amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107248940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).