1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-2-(diethylamino)ethanone

C16H30N4O3 — CID 120799860

IUPAC1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-2-(diethylamino)ethanone
SMILESCCN(CC)CC(=O)N1CCN(C(=O)[C@@H]2CC[C@H](CN)O2)CC1
InChIInChI=1S/C16H30N4O3/c1-3-18(4-2)12-15(21)19-7-9-20(10-8-19)16(22)14-6-5-13(11-17)23-14/h13-14H,3-12,17H2,1-2H3/t13-,14+/m1/s1
InChIKeyCYCVLOFSLBLXMK-KGLIPLIRSA-N
MW326.44 g/mol
LogP-0.49
Rot. Bonds6

About 1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-2-(diethylamino)ethanone

1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-2-(diethylamino)ethanone (PubChem CID 120799860) has the molecular formula C16H30N4O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is 1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-2-(diethylamino)ethanone.

Molecular Properties

Compound Name1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-2-(diethylamino)ethanone
PubChem CID120799860
Molecular FormulaC16H30N4O3
Molecular Weight326.44 g/mol
Exact Mass326.23
IUPAC Name1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-2-(diethylamino)ethanone
SMILESCCN(CC)CC(=O)N1CCN(C(=O)[C@@H]2CC[C@H](CN)O2)CC1
InChIInChI=1S/C16H30N4O3/c1-3-18(4-2)12-15(21)19-7-9-20(10-8-19)16(22)14-6-5-13(11-17)23-14/h13-14H,3-12,17H2,1-2H3/t13-,14+/m1/s1
InChIKeyCYCVLOFSLBLXMK-KGLIPLIRSA-N
XLogP-0.49
TPSA79.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-N,N-diethylacetamide
CID 120797382
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone
CID 120785954
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(4-propan-2-ylpiperidin-1-yl)methanone
CID 120795128
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(4-propan-2-ylpiperidin-1-yl)methanone;hydrochloride
CID 120795127
1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-2-cyclohexylethanone
CID 120791454
2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 120797158
2-[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 120800116
2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 120797366
[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-cyclohexylmethanone
CID 120790356
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(4-ethyl-4-methylpiperidin-1-yl)methanone
CID 120791432
2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-N-ethylacetamide
CID 120797778
[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone;hydrochloride
CID 120783849

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-2-(diethylamino)ethanone?
The IUPAC name of 1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-2-(diethylamino)ethanone (CID 120799860) is 1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-2-(diethylamino)ethanone.
What is the SMILES notation for 1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-2-(diethylamino)ethanone?
The canonical SMILES for 1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-2-(diethylamino)ethanone is CCN(CC)CC(=O)N1CCN(C(=O)[C@@H]2CC[C@H](CN)O2)CC1.
What is the InChIKey of 1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-2-(diethylamino)ethanone?
The InChIKey is CYCVLOFSLBLXMK-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H30N4O3/c1-3-18(4-2)12-15(21)19-7-9-20(10-8-19)16(22)14-6-5-13(11-17)23-14/h13-14H,3-12,17H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of 1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-2-(diethylamino)ethanone?
1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-2-(diethylamino)ethanone has a molecular weight of 326.44 g/mol, XLogP of -0.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-2-(diethylamino)ethanone is sourced from PubChem (CID 120799860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).