tert-butyl (3R)-3-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[(1-methylpiperidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate

C26H51N5O4 — CID 159228415

IUPACtert-butyl (3R)-3-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[(1-methylpiperidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](CN)C1.CN1CCC(NC[C@H]2CCN(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C16H31N3O2.C10H20N2O2/c1-16(2,3)21-15(20)19-10-5-13(12-19)11-17-14-6-8-18(4)9-7-14;1-10(2,3)14-9(13)12-5-4-8(6-11)7-12/h13-14,17H,5-12H2,1-4H3;8H,4-7,11H2,1-3H3/t13-;8-/m11/s1
InChIKeyKSOTXICHNKEGEI-RGYIHZANSA-N
MW497.73 g/mol
LogP3.13
Rot. Bonds4

About tert-butyl (3R)-3-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[(1-methylpiperidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[(1-methylpiperidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 159228415) has the molecular formula C26H51N5O4 and a molecular weight of 497.73 g/mol. Its IUPAC name is tert-butyl (3R)-3-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[(1-methylpiperidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[(1-methylpiperidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate
PubChem CID159228415
Molecular FormulaC26H51N5O4
Molecular Weight497.73 g/mol
Exact Mass497.39
IUPAC Nametert-butyl (3R)-3-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[(1-methylpiperidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](CN)C1.CN1CCC(NC[C@H]2CCN(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C16H31N3O2.C10H20N2O2/c1-16(2,3)21-15(20)19-10-5-13(12-19)11-17-14-6-8-18(4)9-7-14;1-10(2,3)14-9(13)12-5-4-8(6-11)7-12/h13-14,17H,5-12H2,1-4H3;8H,4-7,11H2,1-3H3/t13-;8-/m11/s1
InChIKeyKSOTXICHNKEGEI-RGYIHZANSA-N
XLogP3.13
TPSA100.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.73
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(1S,4S)-2-Boc-2,5-diazabicyclo[2.2.1]heptane
CID 11521263
(1S,4S)-tert-butyl 2,5-diazabicyclo(2.2.1)heptane-2-carboxylate
CID 2760898
N-Boc-2,5-diazabicyclo[2.2.1]heptane
CID 11860399
rac-tert-butyl (1R,5S,6R)-6-(methylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 97136028
tert-butyl N-({5-methyl-2,5-diazabicyclo[2.2.1]heptan-1-yl}methyl)carbamate
CID 165950786
tert-butyl (2S)-2-[[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 102561029
tert-Butyl (1S,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 6951158
tert-Butyl (1R,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 6951160
rel-tert-butyl ((1R,5S,6s)-3-Azabicyclo[3.1.0]hexan-6-yl)(methyl)carbamate
CID 18648903
Tert-butyl-3-azabicyclo[3.1.0]hex-6-yl(methyl)carbamate
CID 20090009
tert-Butyl 1-azabicyclo[2.2.1]heptan-3-ylcarbamate
CID 22243474
(1R,4R)-tert-Butyl 2,5-diazabicyclo(2.2.1)heptane-2-carboxylate hydrochloride
CID 44828565

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[(1-methylpiperidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[(1-methylpiperidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate (CID 159228415) is tert-butyl (3R)-3-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[(1-methylpiperidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[(1-methylpiperidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[(1-methylpiperidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](CN)C1.CN1CCC(NC[C@H]2CCN(C(=O)OC(C)(C)C)C2)CC1.
What is the InChIKey of tert-butyl (3R)-3-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[(1-methylpiperidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is KSOTXICHNKEGEI-RGYIHZANSA-N. The full InChI is InChI=1S/C16H31N3O2.C10H20N2O2/c1-16(2,3)21-15(20)19-10-5-13(12-19)11-17-14-6-8-18(4)9-7-14;1-10(2,3)14-9(13)12-5-4-8(6-11)7-12/h13-14,17H,5-12H2,1-4H3;8H,4-7,11H2,1-3H3/t13-;8-/m11/s1.
What are the key properties of tert-butyl (3R)-3-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[(1-methylpiperidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[(1-methylpiperidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 497.73 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[(1-methylpiperidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 159228415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).