tert-butyl (2R,5S)-4-[(4-carbamoylthiophen-2-yl)methyl]-2,5-dimethylpiperazine-1-carboxylate

C17H27N3O3S — CID 98857536

IUPACtert-butyl (2R,5S)-4-[(4-carbamoylthiophen-2-yl)methyl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(Cc2cc(C(N)=O)cs2)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H27N3O3S/c1-11-8-20(16(22)23-17(3,4)5)12(2)7-19(11)9-14-6-13(10-24-14)15(18)21/h6,10-12H,7-9H2,1-5H3,(H2,18,21)/t11-,12+/m0/s1
InChIKeyUZFIYJRESWRXOU-NWDGAFQWSA-N
MW353.49 g/mol
LogP2.68
Rot. Bonds3

About tert-butyl (2R,5S)-4-[(4-carbamoylthiophen-2-yl)methyl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-[(4-carbamoylthiophen-2-yl)methyl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 98857536) has the molecular formula C17H27N3O3S and a molecular weight of 353.49 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[(4-carbamoylthiophen-2-yl)methyl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-4-[(4-carbamoylthiophen-2-yl)methyl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID98857536
Molecular FormulaC17H27N3O3S
Molecular Weight353.49 g/mol
Exact Mass353.18
IUPAC Nametert-butyl (2R,5S)-4-[(4-carbamoylthiophen-2-yl)methyl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(Cc2cc(C(N)=O)cs2)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H27N3O3S/c1-11-8-20(16(22)23-17(3,4)5)12(2)7-19(11)9-14-6-13(10-24-14)15(18)21/h6,10-12H,7-9H2,1-5H3,(H2,18,21)/t11-,12+/m0/s1
InChIKeyUZFIYJRESWRXOU-NWDGAFQWSA-N
XLogP2.68
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2R)-4-[(4-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylate
CID 168509822
tert-butyl (2R,5S)-4-chloro-2,5-dimethylpiperazine-1-carboxylate
CID 86683704
tert-butyl 4-[(1-ethylpyrazol-4-yl)methyl]-2,5-dimethylpiperazine-1-carboxylate
CID 75451803
tert-butyl (2S)-4-(3-chloropropyl)-2,5-dimethylpiperazine-1-carboxylate
CID 89173836
tert-butyl N-[2-[(4-carbamoylthiophen-2-yl)methylamino]cyclopropyl]carbamate
CID 107237714
ditert-butyl (2R,5S)-2-(hydroxymethyl)-5-methylpiperazine-1,4-dicarboxylate
CID 162711929
tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carboxylate;thiophene-3-carbaldehyde
CID 158645292
tert-butyl (2S)-4-benzyl-5-ethyl-2-methylpiperazine-1-carboxylate
CID 175596154
tert-butyl (2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate;(2S,5R)-1-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine;hydrochloride
CID 159208341
tert-butyl (2R,5R)-4-benzyl-5-formyl-2-methylpiperazine-1-carboxylate
CID 86724020
ditert-butyl (2R,5S)-2-methyl-5-thiophen-3-ylpiperazine-1,4-dicarboxylate
CID 169115223
tert-butyl (2S,5R)-2,5-dimethyl-4-[[5-[(2-methylphenyl)sulfonylamino]-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate
CID 66893689

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[(4-carbamoylthiophen-2-yl)methyl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-4-[(4-carbamoylthiophen-2-yl)methyl]-2,5-dimethylpiperazine-1-carboxylate (CID 98857536) is tert-butyl (2R,5S)-4-[(4-carbamoylthiophen-2-yl)methyl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-4-[(4-carbamoylthiophen-2-yl)methyl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-4-[(4-carbamoylthiophen-2-yl)methyl]-2,5-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(Cc2cc(C(N)=O)cs2)[C@@H](C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5S)-4-[(4-carbamoylthiophen-2-yl)methyl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is UZFIYJRESWRXOU-NWDGAFQWSA-N. The full InChI is InChI=1S/C17H27N3O3S/c1-11-8-20(16(22)23-17(3,4)5)12(2)7-19(11)9-14-6-13(10-24-14)15(18)21/h6,10-12H,7-9H2,1-5H3,(H2,18,21)/t11-,12+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-4-[(4-carbamoylthiophen-2-yl)methyl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2R,5S)-4-[(4-carbamoylthiophen-2-yl)methyl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 353.49 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-4-[(4-carbamoylthiophen-2-yl)methyl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 98857536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).