tert-butyl 3-[[(4,4-dimethylcycloheptyl)amino]methyl]pyrrolidine-1-carboxylate

C19H36N2O2 — CID 107242429

IUPACtert-butyl 3-[[(4,4-dimethylcycloheptyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC1(C)CCCC(NCC2CCN(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C19H36N2O2/c1-18(2,3)23-17(22)21-12-9-15(14-21)13-20-16-7-6-10-19(4,5)11-8-16/h15-16,20H,6-14H2,1-5H3
InChIKeyOJCMLZDQKXGKAD-UHFFFAOYSA-N
MW324.51 g/mol
LogP4.19
Rot. Bonds3

About tert-butyl 3-[[(4,4-dimethylcycloheptyl)amino]methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[(4,4-dimethylcycloheptyl)amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 107242429) has the molecular formula C19H36N2O2 and a molecular weight of 324.51 g/mol. Its IUPAC name is tert-butyl 3-[[(4,4-dimethylcycloheptyl)amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(4,4-dimethylcycloheptyl)amino]methyl]pyrrolidine-1-carboxylate
PubChem CID107242429
Molecular FormulaC19H36N2O2
Molecular Weight324.51 g/mol
Exact Mass324.28
IUPAC Nametert-butyl 3-[[(4,4-dimethylcycloheptyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC1(C)CCCC(NCC2CCN(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C19H36N2O2/c1-18(2,3)23-17(22)21-12-9-15(14-21)13-20-16-7-6-10-19(4,5)11-8-16/h15-16,20H,6-14H2,1-5H3
InChIKeyOJCMLZDQKXGKAD-UHFFFAOYSA-N
XLogP4.19
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 ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3S)-3-[(cyclobutylamino)methyl]piperidine-1-carboxylate
CID 96995948
tert-butyl (3R)-3-[(oxan-4-ylamino)methyl]pyrrolidine-1-carboxylate
CID 68999639
tert-butyl 3-[(piperidin-4-ylamino)methyl]pyrrolidine-1-carboxylate
CID 107242457
tert-butyl 3-[[(1,1-dioxothian-4-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 107242420
tert-butyl 3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 104530945
tert-butyl 2-[[(4,4-dimethylcycloheptyl)amino]methyl]pyrrolidine-1-carboxylate
CID 107248940
tert-butyl 3-(cycloheptylmethylamino)pyrrolidine-1-carboxylate
CID 107239420
tert-butyl 3-[(thiolan-3-ylamino)methyl]pyrrolidine-1-carboxylate
CID 75504138
tert-butyl 3-[(cyclopent-3-en-1-ylamino)methyl]piperidine-1-carboxylate
CID 115696340
tert-butyl 4-[(1-ethylpiperidin-4-yl)methylamino]azepane-1-carboxylate
CID 113361554
tert-butyl 4-[[(1-ethylpiperidin-3-yl)amino]methyl]piperidine-1-carboxylate
CID 103730187
tert-butyl 4-[(piperidin-3-ylamino)methyl]piperidine-1-carboxylate
CID 107241583

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(4,4-dimethylcycloheptyl)amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(4,4-dimethylcycloheptyl)amino]methyl]pyrrolidine-1-carboxylate (CID 107242429) is tert-butyl 3-[[(4,4-dimethylcycloheptyl)amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(4,4-dimethylcycloheptyl)amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(4,4-dimethylcycloheptyl)amino]methyl]pyrrolidine-1-carboxylate is CC1(C)CCCC(NCC2CCN(C(=O)OC(C)(C)C)C2)CC1.
What is the InChIKey of tert-butyl 3-[[(4,4-dimethylcycloheptyl)amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is OJCMLZDQKXGKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N2O2/c1-18(2,3)23-17(22)21-12-9-15(14-21)13-20-16-7-6-10-19(4,5)11-8-16/h15-16,20H,6-14H2,1-5H3.
What are the key properties of tert-butyl 3-[[(4,4-dimethylcycloheptyl)amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[(4,4-dimethylcycloheptyl)amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 324.51 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(4,4-dimethylcycloheptyl)amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107242429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).