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

C16H28N4O3 — CID 120797158

IUPAC2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESNC[C@H]1CC[C@@H](C(=O)N2CCN(CC(=O)N3CCCC3)CC2)O1
InChIInChI=1S/C16H28N4O3/c17-11-13-3-4-14(23-13)16(22)20-9-7-18(8-10-20)12-15(21)19-5-1-2-6-19/h13-14H,1-12,17H2/t13-,14+/m1/s1
InChIKeyVQJKWIXYSRRKRS-KGLIPLIRSA-N
MW324.43 g/mol
LogP-0.74
Rot. Bonds4

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

2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 120797158) has the molecular formula C16H28N4O3 and a molecular weight of 324.43 g/mol. Its IUPAC name is 2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID120797158
Molecular FormulaC16H28N4O3
Molecular Weight324.43 g/mol
Exact Mass324.22
IUPAC Name2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESNC[C@H]1CC[C@@H](C(=O)N2CCN(CC(=O)N3CCCC3)CC2)O1
InChIInChI=1S/C16H28N4O3/c17-11-13-3-4-14(23-13)16(22)20-9-7-18(8-10-20)12-15(21)19-5-1-2-6-19/h13-14H,1-12,17H2/t13-,14+/m1/s1
InChIKeyVQJKWIXYSRRKRS-KGLIPLIRSA-N
XLogP-0.74
TPSA79.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 5-0.74
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]-1-piperidin-1-ylethanone
CID 120797366
[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-cyclohexylmethanone
CID 120790356
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]-N,N-diethylacetamide
CID 120797382
2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-N-ethylacetamide
CID 120797778
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
CID 120797796
2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-N-cyclohexylacetamide;dihydrochloride
CID 120799929
[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;hydrochloride
CID 120793203
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 120797434
[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone;hydrochloride
CID 120783849
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(oxan-4-ylmethyl)piperazin-1-yl]methanone
CID 120800570
1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-2-(diethylamino)ethanone
CID 120799860

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone (CID 120797158) is 2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone is NC[C@H]1CC[C@@H](C(=O)N2CCN(CC(=O)N3CCCC3)CC2)O1.
What is the InChIKey of 2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is VQJKWIXYSRRKRS-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H28N4O3/c17-11-13-3-4-14(23-13)16(22)20-9-7-18(8-10-20)12-15(21)19-5-1-2-6-19/h13-14H,1-12,17H2/t13-,14+/m1/s1.
What are the key properties of 2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 324.43 g/mol, XLogP of -0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 120797158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).