tert-butyl N-[[(3R)-1-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate

C20H36N6O3 — CID 95786616

IUPACtert-butyl N-[[(3R)-1-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate
SMILESCN(C)CCn1cc(NC(=O)N2CCC[C@@H](CN(C)C(=O)OC(C)(C)C)C2)cn1
InChIInChI=1S/C20H36N6O3/c1-20(2,3)29-19(28)24(6)13-16-8-7-9-25(14-16)18(27)22-17-12-21-26(15-17)11-10-23(4)5/h12,15-16H,7-11,13-14H2,1-6H3,(H,22,27)/t16-/m0/s1
InChIKeyYEHVYDVTOMJORM-INIZCTEOSA-N
MW408.55 g/mol
LogP2.56
Rot. Bonds6

About tert-butyl N-[[(3R)-1-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate

tert-butyl N-[[(3R)-1-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate (PubChem CID 95786616) has the molecular formula C20H36N6O3 and a molecular weight of 408.55 g/mol. Its IUPAC name is tert-butyl N-[[(3R)-1-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3R)-1-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate
PubChem CID95786616
Molecular FormulaC20H36N6O3
Molecular Weight408.55 g/mol
Exact Mass408.28
IUPAC Nametert-butyl N-[[(3R)-1-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate
SMILESCN(C)CCn1cc(NC(=O)N2CCC[C@@H](CN(C)C(=O)OC(C)(C)C)C2)cn1
InChIInChI=1S/C20H36N6O3/c1-20(2,3)29-19(28)24(6)13-16-8-7-9-25(14-16)18(27)22-17-12-21-26(15-17)11-10-23(4)5/h12,15-16H,7-11,13-14H2,1-6H3,(H,22,27)/t16-/m0/s1
InChIKeyYEHVYDVTOMJORM-INIZCTEOSA-N
XLogP2.56
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3R)-1-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[(3R)-1-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate (CID 95786616) is tert-butyl N-[[(3R)-1-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[(3R)-1-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[(3R)-1-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate is CN(C)CCn1cc(NC(=O)N2CCC[C@@H](CN(C)C(=O)OC(C)(C)C)C2)cn1.
What is the InChIKey of tert-butyl N-[[(3R)-1-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate?
The InChIKey is YEHVYDVTOMJORM-INIZCTEOSA-N. The full InChI is InChI=1S/C20H36N6O3/c1-20(2,3)29-19(28)24(6)13-16-8-7-9-25(14-16)18(27)22-17-12-21-26(15-17)11-10-23(4)5/h12,15-16H,7-11,13-14H2,1-6H3,(H,22,27)/t16-/m0/s1.
What are the key properties of tert-butyl N-[[(3R)-1-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[(3R)-1-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate has a molecular weight of 408.55 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3R)-1-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 95786616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).