tert-butyl 4-[4-[[(1S,2R)-2-(aminomethyl)cyclohexyl]amino]piperidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[(1S,2R)-2-(azidomethyl)cyclohexyl]amino]piperidin-1-yl]piperidine-1-carboxylate

C44H82N10O4 — CID 159023579

IUPACtert-butyl 4-[4-[[(1S,2R)-2-(aminomethyl)cyclohexyl]amino]piperidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[(1S,2R)-2-(azidomethyl)cyclohexyl]amino]piperidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CCC(N[C@H]3CCCC[C@@H]3CN)CC2)CC1.CC(C)(C)OC(=O)N1CCC(N2CCC(N[C@H]3CCCC[C@@H]3CN=[N+]=[N-])CC2)CC1
InChIInChI=1S/C22H40N6O2.C22H42N4O2/c1-22(2,3)30-21(29)28-14-10-19(11-15-28)27-12-8-18(9-13-27)25-20-7-5-4-6-17(20)16-24-26-23;1-22(2,3)28-21(27)26-14-10-19(11-15-26)25-12-8-18(9-13-25)24-20-7-5-4-6-17(20)16-23/h17-20,25H,4-16H2,1-3H3;17-20,24H,4-16,23H2,1-3H3/t2*17-,20+/m11/s1
InChIKeyJTZVIHGKJRWGLH-POKRWLPLSA-N
MW815.21 g/mol
LogP7.27
Rot. Bonds9

About tert-butyl 4-[4-[[(1S,2R)-2-(aminomethyl)cyclohexyl]amino]piperidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[(1S,2R)-2-(azidomethyl)cyclohexyl]amino]piperidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[[(1S,2R)-2-(aminomethyl)cyclohexyl]amino]piperidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[(1S,2R)-2-(azidomethyl)cyclohexyl]amino]piperidin-1-yl]piperidine-1-carboxylate (PubChem CID 159023579) has the molecular formula C44H82N10O4 and a molecular weight of 815.21 g/mol. Its IUPAC name is tert-butyl 4-[4-[[(1S,2R)-2-(aminomethyl)cyclohexyl]amino]piperidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[(1S,2R)-2-(azidomethyl)cyclohexyl]amino]piperidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[(1S,2R)-2-(aminomethyl)cyclohexyl]amino]piperidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[(1S,2R)-2-(azidomethyl)cyclohexyl]amino]piperidin-1-yl]piperidine-1-carboxylate
PubChem CID159023579
Molecular FormulaC44H82N10O4
Molecular Weight815.21 g/mol
Exact Mass814.65
IUPAC Nametert-butyl 4-[4-[[(1S,2R)-2-(aminomethyl)cyclohexyl]amino]piperidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[(1S,2R)-2-(azidomethyl)cyclohexyl]amino]piperidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CCC(N[C@H]3CCCC[C@@H]3CN)CC2)CC1.CC(C)(C)OC(=O)N1CCC(N2CCC(N[C@H]3CCCC[C@@H]3CN=[N+]=[N-])CC2)CC1
InChIInChI=1S/C22H40N6O2.C22H42N4O2/c1-22(2,3)30-21(29)28-14-10-19(11-15-28)27-12-8-18(9-13-27)25-20-7-5-4-6-17(20)16-24-26-23;1-22(2,3)28-21(27)26-14-10-19(11-15-26)25-12-8-18(9-13-25)24-20-7-5-4-6-17(20)16-23/h17-20,25H,4-16H2,1-3H3;17-20,24H,4-16,23H2,1-3H3/t2*17-,20+/m11/s1
InChIKeyJTZVIHGKJRWGLH-POKRWLPLSA-N
XLogP7.27
TPSA164.40 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.21
LogP ≤ 57.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-[[(1S,2R)-2-(aminomethyl)cyclohexyl]amino]piperidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[(1S,2R)-2-(azidomethyl)cyclohexyl]amino]piperidin-1-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[(1S,2R)-2-(aminomethyl)cyclohexyl]amino]piperidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[(1S,2R)-2-(azidomethyl)cyclohexyl]amino]piperidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[(1S,2R)-2-(aminomethyl)cyclohexyl]amino]piperidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[(1S,2R)-2-(azidomethyl)cyclohexyl]amino]piperidin-1-yl]piperidine-1-carboxylate (CID 159023579) is tert-butyl 4-[4-[[(1S,2R)-2-(aminomethyl)cyclohexyl]amino]piperidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[(1S,2R)-2-(azidomethyl)cyclohexyl]amino]piperidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[(1S,2R)-2-(aminomethyl)cyclohexyl]amino]piperidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[(1S,2R)-2-(azidomethyl)cyclohexyl]amino]piperidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[(1S,2R)-2-(aminomethyl)cyclohexyl]amino]piperidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[(1S,2R)-2-(azidomethyl)cyclohexyl]amino]piperidin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2CCC(N[C@H]3CCCC[C@@H]3CN)CC2)CC1.CC(C)(C)OC(=O)N1CCC(N2CCC(N[C@H]3CCCC[C@@H]3CN=[N+]=[N-])CC2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[(1S,2R)-2-(aminomethyl)cyclohexyl]amino]piperidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[(1S,2R)-2-(azidomethyl)cyclohexyl]amino]piperidin-1-yl]piperidine-1-carboxylate?
The InChIKey is JTZVIHGKJRWGLH-POKRWLPLSA-N. The full InChI is InChI=1S/C22H40N6O2.C22H42N4O2/c1-22(2,3)30-21(29)28-14-10-19(11-15-28)27-12-8-18(9-13-27)25-20-7-5-4-6-17(20)16-24-26-23;1-22(2,3)28-21(27)26-14-10-19(11-15-26)25-12-8-18(9-13-25)24-20-7-5-4-6-17(20)16-23/h17-20,25H,4-16H2,1-3H3;17-20,24H,4-16,23H2,1-3H3/t2*17-,20+/m11/s1.
What are the key properties of tert-butyl 4-[4-[[(1S,2R)-2-(aminomethyl)cyclohexyl]amino]piperidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[(1S,2R)-2-(azidomethyl)cyclohexyl]amino]piperidin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[(1S,2R)-2-(aminomethyl)cyclohexyl]amino]piperidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[(1S,2R)-2-(azidomethyl)cyclohexyl]amino]piperidin-1-yl]piperidine-1-carboxylate has a molecular weight of 815.21 g/mol, XLogP of 7.27, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[(1S,2R)-2-(aminomethyl)cyclohexyl]amino]piperidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[(1S,2R)-2-(azidomethyl)cyclohexyl]amino]piperidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 159023579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).