tert-butyl (3S)-3-methyl-4-(2-thiophen-3-ylacetyl)piperazine-1-carboxylate

C16H24N2O3S — CID 97176946

IUPACtert-butyl (3S)-3-methyl-4-(2-thiophen-3-ylacetyl)piperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)Cc1ccsc1
InChIInChI=1S/C16H24N2O3S/c1-12-10-17(15(20)21-16(2,3)4)6-7-18(12)14(19)9-13-5-8-22-11-13/h5,8,11-12H,6-7,9-10H2,1-4H3/t12-/m0/s1
InChIKeyRPABZDQCDLFABF-LBPRGKRZSA-N
MW324.45 g/mol
LogP2.76
Rot. Bonds2

About tert-butyl (3S)-3-methyl-4-(2-thiophen-3-ylacetyl)piperazine-1-carboxylate

tert-butyl (3S)-3-methyl-4-(2-thiophen-3-ylacetyl)piperazine-1-carboxylate (PubChem CID 97176946) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is tert-butyl (3S)-3-methyl-4-(2-thiophen-3-ylacetyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-methyl-4-(2-thiophen-3-ylacetyl)piperazine-1-carboxylate
PubChem CID97176946
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Nametert-butyl (3S)-3-methyl-4-(2-thiophen-3-ylacetyl)piperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)Cc1ccsc1
InChIInChI=1S/C16H24N2O3S/c1-12-10-17(15(20)21-16(2,3)4)6-7-18(12)14(19)9-13-5-8-22-11-13/h5,8,11-12H,6-7,9-10H2,1-4H3/t12-/m0/s1
InChIKeyRPABZDQCDLFABF-LBPRGKRZSA-N
XLogP2.76
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazine-1-carboxylate
CID 75631900
tert-butyl 4-[(2-thiophen-3-ylacetyl)amino]piperidine-1-carboxylate
CID 71629850
tert-butyl 4-(2-methoxyacetyl)-3-methylpiperazine-1-carboxylate
CID 110460531
tert-butyl (2S)-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxylate
CID 81003519
tert-butyl N-[[1-(2-thiophen-3-ylacetyl)pyrrolidin-2-yl]methyl]carbamate
CID 71632364
tert-butyl (3R)-3-[[methyl-(2-thiophen-3-ylacetyl)amino]methyl]piperidine-1-carboxylate
CID 97167266
tert-butyl 3-methyl-4-(3-methylthiophene-2-carbonyl)piperazine-1-carboxylate
CID 71634868
tert-butyl 4-[3-(furan-2-yl)propanoyl]-3-methylpiperazine-1-carboxylate
CID 56785244
tert-butyl 3-methyl-4-(3,4,4-trimethylpentanoyl)piperazine-1-carboxylate
CID 86904160
1-(2-methylpiperazin-1-yl)-2-thiophen-3-ylethanone;hydrochloride
CID 71639491
tert-butyl 4-(4-thiophen-3-ylbutyl)piperazine-1-carboxylate
CID 112717934
tert-butyl N-methyl-N-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]carbamate
CID 71647148

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-methyl-4-(2-thiophen-3-ylacetyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-methyl-4-(2-thiophen-3-ylacetyl)piperazine-1-carboxylate (CID 97176946) is tert-butyl (3S)-3-methyl-4-(2-thiophen-3-ylacetyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-methyl-4-(2-thiophen-3-ylacetyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-methyl-4-(2-thiophen-3-ylacetyl)piperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)Cc1ccsc1.
What is the InChIKey of tert-butyl (3S)-3-methyl-4-(2-thiophen-3-ylacetyl)piperazine-1-carboxylate?
The InChIKey is RPABZDQCDLFABF-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-12-10-17(15(20)21-16(2,3)4)6-7-18(12)14(19)9-13-5-8-22-11-13/h5,8,11-12H,6-7,9-10H2,1-4H3/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-3-methyl-4-(2-thiophen-3-ylacetyl)piperazine-1-carboxylate?
tert-butyl (3S)-3-methyl-4-(2-thiophen-3-ylacetyl)piperazine-1-carboxylate has a molecular weight of 324.45 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-methyl-4-(2-thiophen-3-ylacetyl)piperazine-1-carboxylate is sourced from PubChem (CID 97176946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).