butan-1-amine;ethyl 4-aminopiperidine-1-carboxylate;piperidine-4-carboxamide;pyrrolidine

C22H48N6O3 — CID 70107233

IUPACbutan-1-amine;ethyl 4-aminopiperidine-1-carboxylate;piperidine-4-carboxamide;pyrrolidine
SMILESC1CCNC1.CCCCN.CCOC(=O)N1CCC(N)CC1.NC(=O)C1CCNCC1
InChIInChI=1S/C8H16N2O2.C6H12N2O.C4H9N.C4H11N/c1-2-12-8(11)10-5-3-7(9)4-6-10;7-6(9)5-1-3-8-4-2-5;1-2-4-5-3-1;1-2-3-4-5/h7H,2-6,9H2,1H3;5,8H,1-4H2,(H2,7,9);5H,1-4H2;2-5H2,1H3
InChIKeyJIGJFSGWIODMKV-UHFFFAOYSA-N
MW444.67 g/mol
LogP1.15
Rot. Bonds4

About butan-1-amine;ethyl 4-aminopiperidine-1-carboxylate;piperidine-4-carboxamide;pyrrolidine

butan-1-amine;ethyl 4-aminopiperidine-1-carboxylate;piperidine-4-carboxamide;pyrrolidine (PubChem CID 70107233) has the molecular formula C22H48N6O3 and a molecular weight of 444.67 g/mol. Its IUPAC name is butan-1-amine;ethyl 4-aminopiperidine-1-carboxylate;piperidine-4-carboxamide;pyrrolidine.

Molecular Properties

Compound Namebutan-1-amine;ethyl 4-aminopiperidine-1-carboxylate;piperidine-4-carboxamide;pyrrolidine
PubChem CID70107233
Molecular FormulaC22H48N6O3
Molecular Weight444.67 g/mol
Exact Mass444.38
IUPAC Namebutan-1-amine;ethyl 4-aminopiperidine-1-carboxylate;piperidine-4-carboxamide;pyrrolidine
SMILESC1CCNC1.CCCCN.CCOC(=O)N1CCC(N)CC1.NC(=O)C1CCNCC1
InChIInChI=1S/C8H16N2O2.C6H12N2O.C4H9N.C4H11N/c1-2-12-8(11)10-5-3-7(9)4-6-10;7-6(9)5-1-3-8-4-2-5;1-2-4-5-3-1;1-2-3-4-5/h7H,2-6,9H2,1H3;5,8H,1-4H2,(H2,7,9);5H,1-4H2;2-5H2,1H3
InChIKeyJIGJFSGWIODMKV-UHFFFAOYSA-N
XLogP1.15
TPSA148.73 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.67
LogP ≤ 51.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of butan-1-amine;ethyl 4-aminopiperidine-1-carboxylate;piperidine-4-carboxamide;pyrrolidine?
The IUPAC name of butan-1-amine;ethyl 4-aminopiperidine-1-carboxylate;piperidine-4-carboxamide;pyrrolidine (CID 70107233) is butan-1-amine;ethyl 4-aminopiperidine-1-carboxylate;piperidine-4-carboxamide;pyrrolidine.
What is the SMILES notation for butan-1-amine;ethyl 4-aminopiperidine-1-carboxylate;piperidine-4-carboxamide;pyrrolidine?
The canonical SMILES for butan-1-amine;ethyl 4-aminopiperidine-1-carboxylate;piperidine-4-carboxamide;pyrrolidine is C1CCNC1.CCCCN.CCOC(=O)N1CCC(N)CC1.NC(=O)C1CCNCC1.
What is the InChIKey of butan-1-amine;ethyl 4-aminopiperidine-1-carboxylate;piperidine-4-carboxamide;pyrrolidine?
The InChIKey is JIGJFSGWIODMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2.C6H12N2O.C4H9N.C4H11N/c1-2-12-8(11)10-5-3-7(9)4-6-10;7-6(9)5-1-3-8-4-2-5;1-2-4-5-3-1;1-2-3-4-5/h7H,2-6,9H2,1H3;5,8H,1-4H2,(H2,7,9);5H,1-4H2;2-5H2,1H3.
What are the key properties of butan-1-amine;ethyl 4-aminopiperidine-1-carboxylate;piperidine-4-carboxamide;pyrrolidine?
butan-1-amine;ethyl 4-aminopiperidine-1-carboxylate;piperidine-4-carboxamide;pyrrolidine has a molecular weight of 444.67 g/mol, XLogP of 1.15, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-amine;ethyl 4-aminopiperidine-1-carboxylate;piperidine-4-carboxamide;pyrrolidine is sourced from PubChem (CID 70107233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).