methyl 4-[[4-(aminomethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate;4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylic acid

C32H60N6O6 — CID 157103774

IUPACmethyl 4-[[4-(aminomethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate;4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC1CCN(CC2CCN(C(=O)O)CC2)CC1.COC(=O)N1CCC(CN2CCC(CN)CC2)CC1
InChIInChI=1S/C18H33N3O4.C14H27N3O2/c1-18(2,3)25-16(22)19-12-14-4-8-20(9-5-14)13-15-6-10-21(11-7-15)17(23)24;1-19-14(18)17-8-4-13(5-9-17)11-16-6-2-12(10-15)3-7-16/h14-15H,4-13H2,1-3H3,(H,19,22)(H,23,24);12-13H,2-11,15H2,1H3
InChIKeyAGBIWRRTPCXZNP-UHFFFAOYSA-N
MW624.87 g/mol
LogP3.75
Rot. Bonds7

About methyl 4-[[4-(aminomethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate;4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylic acid

methyl 4-[[4-(aminomethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate;4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylic acid (PubChem CID 157103774) has the molecular formula C32H60N6O6 and a molecular weight of 624.87 g/mol. Its IUPAC name is methyl 4-[[4-(aminomethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate;4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Namemethyl 4-[[4-(aminomethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate;4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylic acid
PubChem CID157103774
Molecular FormulaC32H60N6O6
Molecular Weight624.87 g/mol
Exact Mass624.46
IUPAC Namemethyl 4-[[4-(aminomethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate;4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC1CCN(CC2CCN(C(=O)O)CC2)CC1.COC(=O)N1CCC(CN2CCC(CN)CC2)CC1
InChIInChI=1S/C18H33N3O4.C14H27N3O2/c1-18(2,3)25-16(22)19-12-14-4-8-20(9-5-14)13-15-6-10-21(11-7-15)17(23)24;1-19-14(18)17-8-4-13(5-9-17)11-16-6-2-12(10-15)3-7-16/h14-15H,4-13H2,1-3H3,(H,19,22)(H,23,24);12-13H,2-11,15H2,1H3
InChIKeyAGBIWRRTPCXZNP-UHFFFAOYSA-N
XLogP3.75
TPSA140.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.87
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[4-(aminomethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate;4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

Tert-butyl 4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate;1-(piperidin-4-ylmethyl)-4-(trifluoromethyl)piperidine
CID 175810514
Tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;4-piperidin-4-ylpiperidine;dihydrochloride
CID 18468695
Tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;9-butyl-3,9-diazaspiro[5.5]undecane-3-carboxylic acid
CID 66660935
Tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxylic acid
CID 66661078
4-[4-(Tert-butoxycarbonylamino-methyl)piperidin-1-ylmethyl]-piperidine-1-carboxylic acid methyl ester
CID 66810903
4-[1-[(2S)-butan-2-yl]piperidin-4-yl]oxypiperidine-1-carboxylic acid;tert-butyl 4-piperidin-4-yloxypiperidine-1-carboxylate
CID 69563625
tert-butyl 4-(diethylaminomethyl)-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-(diethylaminomethyl)-4-methoxypiperidine-1-carboxylate;N-ethyl-N-[(4-methoxypiperidin-4-yl)methyl]ethanamine
CID 157253301
tert-butyl N-(1-propan-2-ylpiperidin-4-yl)carbamate;bis(4-methyl-1-propan-2-ylpiperidine);1-propan-2-ylpiperidin-4-amine
CID 157284720
tert-butyl N-(1-propan-2-ylpiperidin-4-yl)carbamate;methane;bis(4-methyl-1-propan-2-ylpiperidine)
CID 157633330
tert-butyl N-(1-propan-2-ylpiperidin-4-yl)carbamate;methane;bis(4-methyl-1-propan-2-ylpiperidine);1-propan-2-ylpiperidin-4-amine
CID 157734607
tert-butyl N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]carbamate;tert-butyl N-(2-piperidin-1-ylethyl)carbamate;carbanide;2-(1-methylpiperidin-1-ium-1-yl)ethanamine;2-piperidin-1-ylethanamine;iodide
CID 157775029
Tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-methyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;3-methyl-3,9-diazaspiro[5.5]undecane
CID 158113129

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(aminomethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate;4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylic acid?
The IUPAC name of methyl 4-[[4-(aminomethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate;4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylic acid (CID 157103774) is methyl 4-[[4-(aminomethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate;4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for methyl 4-[[4-(aminomethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate;4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for methyl 4-[[4-(aminomethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate;4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylic acid is CC(C)(C)OC(=O)NCC1CCN(CC2CCN(C(=O)O)CC2)CC1.COC(=O)N1CCC(CN2CCC(CN)CC2)CC1.
What is the InChIKey of methyl 4-[[4-(aminomethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate;4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylic acid?
The InChIKey is AGBIWRRTPCXZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O4.C14H27N3O2/c1-18(2,3)25-16(22)19-12-14-4-8-20(9-5-14)13-15-6-10-21(11-7-15)17(23)24;1-19-14(18)17-8-4-13(5-9-17)11-16-6-2-12(10-15)3-7-16/h14-15H,4-13H2,1-3H3,(H,19,22)(H,23,24);12-13H,2-11,15H2,1H3.
What are the key properties of methyl 4-[[4-(aminomethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate;4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylic acid?
methyl 4-[[4-(aminomethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate;4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylic acid has a molecular weight of 624.87 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(aminomethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate;4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 157103774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).