tert-butyl N-methyl-N-[(3S)-1-[(1S)-1-pyrazin-2-ylethyl]piperidin-3-yl]carbamate

C17H28N4O2 — CID 86329864

IUPACtert-butyl N-methyl-N-[(3S)-1-[(1S)-1-pyrazin-2-ylethyl]piperidin-3-yl]carbamate
SMILESC[C@@H](c1cnccn1)N1CCC[C@H](N(C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H28N4O2/c1-13(15-11-18-8-9-19-15)21-10-6-7-14(12-21)20(5)16(22)23-17(2,3)4/h8-9,11,13-14H,6-7,10,12H2,1-5H3/t13-,14-/m0/s1
InChIKeyDDVGNJVIPXZJAC-KBPBESRZSA-N
MW320.44 g/mol
LogP2.87
Rot. Bonds3

About tert-butyl N-methyl-N-[(3S)-1-[(1S)-1-pyrazin-2-ylethyl]piperidin-3-yl]carbamate

tert-butyl N-methyl-N-[(3S)-1-[(1S)-1-pyrazin-2-ylethyl]piperidin-3-yl]carbamate (PubChem CID 86329864) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(3S)-1-[(1S)-1-pyrazin-2-ylethyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[(3S)-1-[(1S)-1-pyrazin-2-ylethyl]piperidin-3-yl]carbamate
PubChem CID86329864
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Nametert-butyl N-methyl-N-[(3S)-1-[(1S)-1-pyrazin-2-ylethyl]piperidin-3-yl]carbamate
SMILESC[C@@H](c1cnccn1)N1CCC[C@H](N(C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H28N4O2/c1-13(15-11-18-8-9-19-15)21-10-6-7-14(12-21)20(5)16(22)23-17(2,3)4/h8-9,11,13-14H,6-7,10,12H2,1-5H3/t13-,14-/m0/s1
InChIKeyDDVGNJVIPXZJAC-KBPBESRZSA-N
XLogP2.87
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-methyl-N-[(3R)-1-[(1S)-1-pyridin-2-ylethyl]piperidin-3-yl]carbamate
CID 129425282
tert-butyl N-methyl-N-(1-propan-2-ylpiperidin-3-yl)carbamate
CID 119028664
tert-butyl N-methyl-N-[(3R)-1-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperidin-3-yl]carbamate
CID 129460391
tert-butyl N-methyl-N-[(3S)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidin-3-yl]carbamate
CID 97175579
tert-butyl N-methyl-N-[(3R)-1-(2-oxo-2-pyrazin-2-ylethyl)piperidin-3-yl]carbamate
CID 97167017
tert-butyl N-[(3R)-1-[(1S)-1-pyrazin-2-ylethyl]pyrrolidin-3-yl]carbamate
CID 97175522
tert-butyl N-methyl-N-[1-(2-oxo-2-pyrazin-2-ylethyl)piperidin-4-yl]carbamate
CID 71647139
tert-butyl (3S)-3-[methyl(1-pyrazin-2-ylethyl)amino]pyrrolidine-1-carboxylate
CID 71633228
tert-butyl N-[(3R)-1-(5-chloropyrimidin-2-yl)piperidin-3-yl]-N-methylcarbamate
CID 97166895
tert-butyl N-[1-(5-bromopyrimidin-2-yl)piperidin-3-yl]-N-methylcarbamate
CID 140914655
tert-butyl N-methyl-N-[(3S)-1-pyridin-2-ylpiperidin-3-yl]carbamate
CID 97166902
tert-butyl 3-(1-pyrazin-2-ylethoxy)piperidine-1-carboxylate
CID 71633656

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(3S)-1-[(1S)-1-pyrazin-2-ylethyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[(3S)-1-[(1S)-1-pyrazin-2-ylethyl]piperidin-3-yl]carbamate (CID 86329864) is tert-butyl N-methyl-N-[(3S)-1-[(1S)-1-pyrazin-2-ylethyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[(3S)-1-[(1S)-1-pyrazin-2-ylethyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[(3S)-1-[(1S)-1-pyrazin-2-ylethyl]piperidin-3-yl]carbamate is C[C@@H](c1cnccn1)N1CCC[C@H](N(C)C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-methyl-N-[(3S)-1-[(1S)-1-pyrazin-2-ylethyl]piperidin-3-yl]carbamate?
The InChIKey is DDVGNJVIPXZJAC-KBPBESRZSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-13(15-11-18-8-9-19-15)21-10-6-7-14(12-21)20(5)16(22)23-17(2,3)4/h8-9,11,13-14H,6-7,10,12H2,1-5H3/t13-,14-/m0/s1.
What are the key properties of tert-butyl N-methyl-N-[(3S)-1-[(1S)-1-pyrazin-2-ylethyl]piperidin-3-yl]carbamate?
tert-butyl N-methyl-N-[(3S)-1-[(1S)-1-pyrazin-2-ylethyl]piperidin-3-yl]carbamate has a molecular weight of 320.44 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[(3S)-1-[(1S)-1-pyrazin-2-ylethyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 86329864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).