tert-butyl 4-[2-[(5-methylthiolan-3-yl)amino]acetyl]piperazine-1-carboxylate

C16H29N3O3S — CID 107244189

IUPACtert-butyl 4-[2-[(5-methylthiolan-3-yl)amino]acetyl]piperazine-1-carboxylate
SMILESCC1CC(NCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)CS1
InChIInChI=1S/C16H29N3O3S/c1-12-9-13(11-23-12)17-10-14(20)18-5-7-19(8-6-18)15(21)22-16(2,3)4/h12-13,17H,5-11H2,1-4H3
InChIKeyZVLHTIAZTIYATI-UHFFFAOYSA-N
MW343.49 g/mol
LogP1.55
Rot. Bonds3

About tert-butyl 4-[2-[(5-methylthiolan-3-yl)amino]acetyl]piperazine-1-carboxylate

tert-butyl 4-[2-[(5-methylthiolan-3-yl)amino]acetyl]piperazine-1-carboxylate (PubChem CID 107244189) has the molecular formula C16H29N3O3S and a molecular weight of 343.49 g/mol. Its IUPAC name is tert-butyl 4-[2-[(5-methylthiolan-3-yl)amino]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(5-methylthiolan-3-yl)amino]acetyl]piperazine-1-carboxylate
PubChem CID107244189
Molecular FormulaC16H29N3O3S
Molecular Weight343.49 g/mol
Exact Mass343.19
IUPAC Nametert-butyl 4-[2-[(5-methylthiolan-3-yl)amino]acetyl]piperazine-1-carboxylate
SMILESCC1CC(NCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)CS1
InChIInChI=1S/C16H29N3O3S/c1-12-9-13(11-23-12)17-10-14(20)18-5-7-19(8-6-18)15(21)22-16(2,3)4/h12-13,17H,5-11H2,1-4H3
InChIKeyZVLHTIAZTIYATI-UHFFFAOYSA-N
XLogP1.55
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.49
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[(5-methylthiolan-3-yl)amino]pyrrolidine-1-carboxylate
CID 107239329
tert-butyl 4-[2-(piperidin-3-ylamino)acetyl]piperazine-1-carboxylate
CID 107244203
tert-butyl 3-[(2-oxo-2-piperidin-1-ylethyl)amino]pyrrolidine-1-carboxylate
CID 103801756
ethyl 4-[2-[[(2R,3R,4R)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]acetyl]piperazine-1-carboxylate
CID 124726014
tert-butyl 3-[(5-methylthiolan-3-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 107244892
tert-butyl 4-(2-bromoacetyl)piperazine-1-carboxylate
CID 15829155
tert-butyl 4-[2-(cyclopropanecarbonylamino)acetyl]-1,4-diazepane-1-carboxylate
CID 95752747
tert-butyl 4-[2-(thian-3-ylmethylamino)acetyl]piperazine-1-carboxylate
CID 114282888
tert-butyl 4-[2-(4-methylpentan-2-ylamino)acetyl]piperazine-1-carboxylate
CID 103778322
tert-butyl (3S)-3-[(2-methoxy-2-oxoethyl)amino]-5-methylpiperidine-1-carboxylate
CID 146609548
tert-butyl 4-[2-(1-methoxypropan-2-ylamino)acetyl]piperazine-1-carboxylate
CID 103711034
tert-butyl 4-(2-aminoacetyl)piperazine-1-carboxylate;hydrochloride
CID 54759044

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(5-methylthiolan-3-yl)amino]acetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(5-methylthiolan-3-yl)amino]acetyl]piperazine-1-carboxylate (CID 107244189) is tert-butyl 4-[2-[(5-methylthiolan-3-yl)amino]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(5-methylthiolan-3-yl)amino]acetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(5-methylthiolan-3-yl)amino]acetyl]piperazine-1-carboxylate is CC1CC(NCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)CS1.
What is the InChIKey of tert-butyl 4-[2-[(5-methylthiolan-3-yl)amino]acetyl]piperazine-1-carboxylate?
The InChIKey is ZVLHTIAZTIYATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O3S/c1-12-9-13(11-23-12)17-10-14(20)18-5-7-19(8-6-18)15(21)22-16(2,3)4/h12-13,17H,5-11H2,1-4H3.
What are the key properties of tert-butyl 4-[2-[(5-methylthiolan-3-yl)amino]acetyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[(5-methylthiolan-3-yl)amino]acetyl]piperazine-1-carboxylate has a molecular weight of 343.49 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(5-methylthiolan-3-yl)amino]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 107244189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).