ethyl 4-[3-[butyl(methylsulfonyl)amino]propanoylamino]piperidine-1-carboxylate

C16H31N3O5S — CID 113136689

IUPACethyl 4-[3-[butyl(methylsulfonyl)amino]propanoylamino]piperidine-1-carboxylate
SMILESCCCCN(CCC(=O)NC1CCN(C(=O)OCC)CC1)S(C)(=O)=O
InChIInChI=1S/C16H31N3O5S/c1-4-6-10-19(25(3,22)23)13-9-15(20)17-14-7-11-18(12-8-14)16(21)24-5-2/h14H,4-13H2,1-3H3,(H,17,20)
InChIKeyRBWKGBSIXVVMQR-UHFFFAOYSA-N
MW377.51 g/mol
LogP1.18
Rot. Bonds9

About ethyl 4-[3-[butyl(methylsulfonyl)amino]propanoylamino]piperidine-1-carboxylate

ethyl 4-[3-[butyl(methylsulfonyl)amino]propanoylamino]piperidine-1-carboxylate (PubChem CID 113136689) has the molecular formula C16H31N3O5S and a molecular weight of 377.51 g/mol. Its IUPAC name is ethyl 4-[3-[butyl(methylsulfonyl)amino]propanoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[butyl(methylsulfonyl)amino]propanoylamino]piperidine-1-carboxylate
PubChem CID113136689
Molecular FormulaC16H31N3O5S
Molecular Weight377.51 g/mol
Exact Mass377.20
IUPAC Nameethyl 4-[3-[butyl(methylsulfonyl)amino]propanoylamino]piperidine-1-carboxylate
SMILESCCCCN(CCC(=O)NC1CCN(C(=O)OCC)CC1)S(C)(=O)=O
InChIInChI=1S/C16H31N3O5S/c1-4-6-10-19(25(3,22)23)13-9-15(20)17-14-7-11-18(12-8-14)16(21)24-5-2/h14H,4-13H2,1-3H3,(H,17,20)
InChIKeyRBWKGBSIXVVMQR-UHFFFAOYSA-N
XLogP1.18
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[3-[butyl(methylsulfonyl)amino]propanoylamino]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[butyl(methylsulfonyl)amino]propanoylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[butyl(methylsulfonyl)amino]propanoylamino]piperidine-1-carboxylate (CID 113136689) is ethyl 4-[3-[butyl(methylsulfonyl)amino]propanoylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[butyl(methylsulfonyl)amino]propanoylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[butyl(methylsulfonyl)amino]propanoylamino]piperidine-1-carboxylate is CCCCN(CCC(=O)NC1CCN(C(=O)OCC)CC1)S(C)(=O)=O.
What is the InChIKey of ethyl 4-[3-[butyl(methylsulfonyl)amino]propanoylamino]piperidine-1-carboxylate?
The InChIKey is RBWKGBSIXVVMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O5S/c1-4-6-10-19(25(3,22)23)13-9-15(20)17-14-7-11-18(12-8-14)16(21)24-5-2/h14H,4-13H2,1-3H3,(H,17,20).
What are the key properties of ethyl 4-[3-[butyl(methylsulfonyl)amino]propanoylamino]piperidine-1-carboxylate?
ethyl 4-[3-[butyl(methylsulfonyl)amino]propanoylamino]piperidine-1-carboxylate has a molecular weight of 377.51 g/mol, XLogP of 1.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[butyl(methylsulfonyl)amino]propanoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 113136689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).