tert-butyl 4-[1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate

C20H29N3O4S — CID 55885976

IUPACtert-butyl 4-[1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C2CCCN2C(=O)Cc2cccs2)CC1
InChIInChI=1S/C20H29N3O4S/c1-20(2,3)27-19(26)22-11-9-21(10-12-22)18(25)16-7-4-8-23(16)17(24)14-15-6-5-13-28-15/h5-6,13,16H,4,7-12,14H2,1-3H3
InChIKeyWSIVVGOXRCIPRP-UHFFFAOYSA-N
MW407.54 g/mol
LogP2.36
Rot. Bonds3

About tert-butyl 4-[1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate (PubChem CID 55885976) has the molecular formula C20H29N3O4S and a molecular weight of 407.54 g/mol. Its IUPAC name is tert-butyl 4-[1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate
PubChem CID55885976
Molecular FormulaC20H29N3O4S
Molecular Weight407.54 g/mol
Exact Mass407.19
IUPAC Nametert-butyl 4-[1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C2CCCN2C(=O)Cc2cccs2)CC1
InChIInChI=1S/C20H29N3O4S/c1-20(2,3)27-19(26)22-11-9-21(10-12-22)18(25)16-7-4-8-23(16)17(24)14-15-6-5-13-28-15/h5-6,13,16H,4,7-12,14H2,1-3H3
InChIKeyWSIVVGOXRCIPRP-UHFFFAOYSA-N
XLogP2.36
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-amino-3,3-dimethylpiperidine-1-carbonyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;hydrochloride
CID 120818385
tert-butyl (3S)-3-[(2-thiophen-2-ylacetyl)amino]piperidine-1-carboxylate
CID 96549415
tert-butyl 2-[4-(thiophen-2-ylsulfonylamino)piperidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 55527058
tert-butyl 4-[1-(furan-2-carbonyl)piperidine-2-carbonyl]piperazine-1-carboxylate
CID 55975170
tert-butyl 4-(thiophen-2-ylmethylamino)piperidine-1-carboxylate
CID 43652164
3-methyl-1-(2-thiophen-2-ylacetyl)piperidine-2-carboxylic acid
CID 107069583
tert-butyl (2S)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 60615861
tert-butyl 2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 110414432
1-[2-(4-methylphenyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 50747412
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 39086648
tert-butyl 4-[(2-thiophen-2-ylethylamino)methyl]piperidine-1-carboxylate
CID 103730080
N-[2-[ethyl(methyl)amino]-2-oxoethyl]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide
CID 136532625

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate (CID 55885976) is tert-butyl 4-[1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)C2CCCN2C(=O)Cc2cccs2)CC1.
What is the InChIKey of tert-butyl 4-[1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate?
The InChIKey is WSIVVGOXRCIPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4S/c1-20(2,3)27-19(26)22-11-9-21(10-12-22)18(25)16-7-4-8-23(16)17(24)14-15-6-5-13-28-15/h5-6,13,16H,4,7-12,14H2,1-3H3.
What are the key properties of tert-butyl 4-[1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 407.54 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 55885976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).