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

C16H25ClN4O2 — CID 97174489

IUPACtert-butyl N-[[(3S)-1-[(3-chloropyrazin-2-yl)methyl]piperidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CCCN(Cc2nccnc2Cl)C1
InChIInChI=1S/C16H25ClN4O2/c1-16(2,3)23-15(22)20-9-12-5-4-8-21(10-12)11-13-14(17)19-7-6-18-13/h6-7,12H,4-5,8-11H2,1-3H3,(H,20,22)/t12-/m0/s1
InChIKeyKMKMLQMFPRPQOA-LBPRGKRZSA-N
MW340.86 g/mol
LogP2.87
Rot. Bonds4

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

tert-butyl N-[[(3S)-1-[(3-chloropyrazin-2-yl)methyl]piperidin-3-yl]methyl]carbamate (PubChem CID 97174489) has the molecular formula C16H25ClN4O2 and a molecular weight of 340.86 g/mol. Its IUPAC name is tert-butyl N-[[(3S)-1-[(3-chloropyrazin-2-yl)methyl]piperidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3S)-1-[(3-chloropyrazin-2-yl)methyl]piperidin-3-yl]methyl]carbamate
PubChem CID97174489
Molecular FormulaC16H25ClN4O2
Molecular Weight340.86 g/mol
Exact Mass340.17
IUPAC Nametert-butyl N-[[(3S)-1-[(3-chloropyrazin-2-yl)methyl]piperidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CCCN(Cc2nccnc2Cl)C1
InChIInChI=1S/C16H25ClN4O2/c1-16(2,3)23-15(22)20-9-12-5-4-8-21(10-12)11-13-14(17)19-7-6-18-13/h6-7,12H,4-5,8-11H2,1-3H3,(H,20,22)/t12-/m0/s1
InChIKeyKMKMLQMFPRPQOA-LBPRGKRZSA-N
XLogP2.87
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.86
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[[(3S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidin-3-yl]methyl]carbamate
CID 97174485
tert-butyl N-[[(3S)-1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]methyl]carbamate
CID 95044081
tert-butyl N-[[(3R)-1-[(3-methylsulfanylpyrazin-2-yl)methyl]pyrrolidin-3-yl]methyl]carbamate
CID 97168457
tert-butyl N-[[1-[(3-chloro-4-methylquinolin-2-yl)methyl]piperidin-3-yl]methyl]carbamate
CID 60587914
tert-butyl N-[(1-benzylazepan-3-yl)methyl]carbamate
CID 130577903
tert-butyl N-[[(3R)-1-[(6-bromo-3-pyridinyl)methyl]piperidin-3-yl]methyl]carbamate
CID 97174474
tert-butyl N-[[(3R)-1-(2-chloropyrimidin-4-yl)piperidin-3-yl]methyl]carbamate
CID 97174350
tert-butyl N-[[(3S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methyl]carbamate
CID 96548073
tert-butyl N-[[1-(5-chloropyrimidin-2-yl)piperidin-3-yl]methyl]carbamate
CID 71632288
tert-butyl N-[[(3S)-1-[(6-chloropyridazin-3-yl)methyl]pyrrolidin-3-yl]methyl]carbamate
CID 97174709
tert-butyl N-[[1-[3-(2-chloroanilino)-3-oxopropyl]piperidin-3-yl]methyl]carbamate
CID 60614621
tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3S)-1-[(3-chloropyrazin-2-yl)methyl]piperidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3S)-1-[(3-chloropyrazin-2-yl)methyl]piperidin-3-yl]methyl]carbamate (CID 97174489) is tert-butyl N-[[(3S)-1-[(3-chloropyrazin-2-yl)methyl]piperidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3S)-1-[(3-chloropyrazin-2-yl)methyl]piperidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3S)-1-[(3-chloropyrazin-2-yl)methyl]piperidin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@@H]1CCCN(Cc2nccnc2Cl)C1.
What is the InChIKey of tert-butyl N-[[(3S)-1-[(3-chloropyrazin-2-yl)methyl]piperidin-3-yl]methyl]carbamate?
The InChIKey is KMKMLQMFPRPQOA-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H25ClN4O2/c1-16(2,3)23-15(22)20-9-12-5-4-8-21(10-12)11-13-14(17)19-7-6-18-13/h6-7,12H,4-5,8-11H2,1-3H3,(H,20,22)/t12-/m0/s1.
What are the key properties of tert-butyl N-[[(3S)-1-[(3-chloropyrazin-2-yl)methyl]piperidin-3-yl]methyl]carbamate?
tert-butyl N-[[(3S)-1-[(3-chloropyrazin-2-yl)methyl]piperidin-3-yl]methyl]carbamate has a molecular weight of 340.86 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3S)-1-[(3-chloropyrazin-2-yl)methyl]piperidin-3-yl]methyl]carbamate is sourced from PubChem (CID 97174489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).