tert-butyl 3-(aminomethyl)-4-cyclohexylpyrrolidine-1-carboxylate

C16H30N2O2 — CID 84812489

IUPACtert-butyl 3-(aminomethyl)-4-cyclohexylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CN)C(C2CCCCC2)C1
InChIInChI=1S/C16H30N2O2/c1-16(2,3)20-15(19)18-10-13(9-17)14(11-18)12-7-5-4-6-8-12/h12-14H,4-11,17H2,1-3H3
InChIKeyVTZBZQHMTNBVQT-UHFFFAOYSA-N
MW282.43 g/mol
LogP3.01
Rot. Bonds2

About tert-butyl 3-(aminomethyl)-4-cyclohexylpyrrolidine-1-carboxylate

tert-butyl 3-(aminomethyl)-4-cyclohexylpyrrolidine-1-carboxylate (PubChem CID 84812489) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is tert-butyl 3-(aminomethyl)-4-cyclohexylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(aminomethyl)-4-cyclohexylpyrrolidine-1-carboxylate
PubChem CID84812489
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Nametert-butyl 3-(aminomethyl)-4-cyclohexylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CN)C(C2CCCCC2)C1
InChIInChI=1S/C16H30N2O2/c1-16(2,3)20-15(19)18-10-13(9-17)14(11-18)12-7-5-4-6-8-12/h12-14H,4-11,17H2,1-3H3
InChIKeyVTZBZQHMTNBVQT-UHFFFAOYSA-N
XLogP3.01
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(aminomethyl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylate
CID 83919928
tert-butyl 4-(aminomethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 82380907
tert-butyl 3-(aminomethyl)-4-cyclopropylpiperidine-1-carboxylate
CID 83919927
tert-butyl 4-(aminomethyl)-3-cyclopropylpiperidine-1-carboxylate
CID 84804780
tert-butyl 4-(2-aminoethyl)-3-cyclopentylpiperidine-1-carboxylate
CID 84815717
tert-butyl 3-amino-4-cyclohexylpiperidine-1-carboxylate
CID 84812486
tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl 8-(aminomethyl)-3-azabicyclo[3.2.1]octane-3-carboxylate;ethane;hydrochloride
CID 171703235
tert-butyl 4-cyclopentyl-3-methylpiperidine-1-carboxylate
CID 167461657
tert-butyl (3R,4S)-4-amino-3-cyclopropylpiperidine-1-carboxylate
CID 155905077
tert-butyl (3S,4S)-4-(aminomethyl)-3-methylazepane-1-carboxylate
CID 125117061

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(aminomethyl)-4-cyclohexylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(aminomethyl)-4-cyclohexylpyrrolidine-1-carboxylate (CID 84812489) is tert-butyl 3-(aminomethyl)-4-cyclohexylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(aminomethyl)-4-cyclohexylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(aminomethyl)-4-cyclohexylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CN)C(C2CCCCC2)C1.
What is the InChIKey of tert-butyl 3-(aminomethyl)-4-cyclohexylpyrrolidine-1-carboxylate?
The InChIKey is VTZBZQHMTNBVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-16(2,3)20-15(19)18-10-13(9-17)14(11-18)12-7-5-4-6-8-12/h12-14H,4-11,17H2,1-3H3.
What are the key properties of tert-butyl 3-(aminomethyl)-4-cyclohexylpyrrolidine-1-carboxylate?
tert-butyl 3-(aminomethyl)-4-cyclohexylpyrrolidine-1-carboxylate has a molecular weight of 282.43 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(aminomethyl)-4-cyclohexylpyrrolidine-1-carboxylate is sourced from PubChem (CID 84812489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).