ethyl 4-[3-[cyclopropyl(methylsulfonyl)amino]propanoyl]piperazine-1-carboxylate

C14H25N3O5S — CID 113136304

IUPACethyl 4-[3-[cyclopropyl(methylsulfonyl)amino]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCN(C2CC2)S(C)(=O)=O)CC1
InChIInChI=1S/C14H25N3O5S/c1-3-22-14(19)16-10-8-15(9-11-16)13(18)6-7-17(12-4-5-12)23(2,20)21/h12H,3-11H2,1-2H3
InChIKeyPDBOSSAHSZEDHX-UHFFFAOYSA-N
MW347.44 g/mol
LogP0.10
Rot. Bonds6

About ethyl 4-[3-[cyclopropyl(methylsulfonyl)amino]propanoyl]piperazine-1-carboxylate

ethyl 4-[3-[cyclopropyl(methylsulfonyl)amino]propanoyl]piperazine-1-carboxylate (PubChem CID 113136304) has the molecular formula C14H25N3O5S and a molecular weight of 347.44 g/mol. Its IUPAC name is ethyl 4-[3-[cyclopropyl(methylsulfonyl)amino]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[cyclopropyl(methylsulfonyl)amino]propanoyl]piperazine-1-carboxylate
PubChem CID113136304
Molecular FormulaC14H25N3O5S
Molecular Weight347.44 g/mol
Exact Mass347.15
IUPAC Nameethyl 4-[3-[cyclopropyl(methylsulfonyl)amino]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCN(C2CC2)S(C)(=O)=O)CC1
InChIInChI=1S/C14H25N3O5S/c1-3-22-14(19)16-10-8-15(9-11-16)13(18)6-7-17(12-4-5-12)23(2,20)21/h12H,3-11H2,1-2H3
InChIKeyPDBOSSAHSZEDHX-UHFFFAOYSA-N
XLogP0.10
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[cyclopropyl(methylsulfonyl)amino]propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[cyclopropyl(methylsulfonyl)amino]propanoyl]piperazine-1-carboxylate (CID 113136304) is ethyl 4-[3-[cyclopropyl(methylsulfonyl)amino]propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[cyclopropyl(methylsulfonyl)amino]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[cyclopropyl(methylsulfonyl)amino]propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CCN(C2CC2)S(C)(=O)=O)CC1.
What is the InChIKey of ethyl 4-[3-[cyclopropyl(methylsulfonyl)amino]propanoyl]piperazine-1-carboxylate?
The InChIKey is PDBOSSAHSZEDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O5S/c1-3-22-14(19)16-10-8-15(9-11-16)13(18)6-7-17(12-4-5-12)23(2,20)21/h12H,3-11H2,1-2H3.
What are the key properties of ethyl 4-[3-[cyclopropyl(methylsulfonyl)amino]propanoyl]piperazine-1-carboxylate?
ethyl 4-[3-[cyclopropyl(methylsulfonyl)amino]propanoyl]piperazine-1-carboxylate has a molecular weight of 347.44 g/mol, XLogP of 0.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[cyclopropyl(methylsulfonyl)amino]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 113136304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).