2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one;dihydrochloride

C17H32Cl2N4O3 — CID 120801445

IUPAC2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one;dihydrochloride
SMILESCC(C(=O)N1CCCC1)N1CCN(C(=O)[C@@H]2CC[C@H](CN)O2)CC1.Cl.Cl
InChIInChI=1S/C17H30N4O3.2ClH/c1-13(16(22)20-6-2-3-7-20)19-8-10-21(11-9-19)17(23)15-5-4-14(12-18)24-15;;/h13-15H,2-12,18H2,1H3;2*1H/t13?,14-,15+;;/m1../s1
InChIKeyMCILCCBJEIQNSP-VGMFDASISA-N
MW411.37 g/mol
LogP0.49
Rot. Bonds4

About 2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one;dihydrochloride

2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one;dihydrochloride (PubChem CID 120801445) has the molecular formula C17H32Cl2N4O3 and a molecular weight of 411.37 g/mol. Its IUPAC name is 2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one;dihydrochloride.

Molecular Properties

Compound Name2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one;dihydrochloride
PubChem CID120801445
Molecular FormulaC17H32Cl2N4O3
Molecular Weight411.37 g/mol
Exact Mass410.19
IUPAC Name2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one;dihydrochloride
SMILESCC(C(=O)N1CCCC1)N1CCN(C(=O)[C@@H]2CC[C@H](CN)O2)CC1.Cl.Cl
InChIInChI=1S/C17H30N4O3.2ClH/c1-13(16(22)20-6-2-3-7-20)19-8-10-21(11-9-19)17(23)15-5-4-14(12-18)24-15;;/h13-15H,2-12,18H2,1H3;2*1H/t13?,14-,15+;;/m1../s1
InChIKeyMCILCCBJEIQNSP-VGMFDASISA-N
XLogP0.49
TPSA79.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 50.49
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-cyclopropylpropanamide
CID 120797474
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methanone;dihydrochloride
CID 120801503
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(4-propan-2-ylpiperidin-1-yl)methanone;hydrochloride
CID 120795127
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(4-propan-2-ylpiperidin-1-yl)methanone
CID 120795128
[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-cyclohexylmethanone
CID 120790356
[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;hydrochloride
CID 120793203
2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 120797158
[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone;hydrochloride
CID 120783849
2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 120797366
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone
CID 120785954
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(3,5-dimethylpiperidin-1-yl)methanone;hydrochloride
CID 120782805
(3S)-1-[5-(aminomethyl)oxolane-2-carbonyl]piperidine-3-carboxylic acid
CID 81126219

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one;dihydrochloride?
The IUPAC name of 2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one;dihydrochloride (CID 120801445) is 2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one;dihydrochloride.
What is the SMILES notation for 2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one;dihydrochloride?
The canonical SMILES for 2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one;dihydrochloride is CC(C(=O)N1CCCC1)N1CCN(C(=O)[C@@H]2CC[C@H](CN)O2)CC1.Cl.Cl.
What is the InChIKey of 2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one;dihydrochloride?
The InChIKey is MCILCCBJEIQNSP-VGMFDASISA-N. The full InChI is InChI=1S/C17H30N4O3.2ClH/c1-13(16(22)20-6-2-3-7-20)19-8-10-21(11-9-19)17(23)15-5-4-14(12-18)24-15;;/h13-15H,2-12,18H2,1H3;2*1H/t13?,14-,15+;;/m1../s1.
What are the key properties of 2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one;dihydrochloride?
2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one;dihydrochloride has a molecular weight of 411.37 g/mol, XLogP of 0.49, 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-ylpropan-1-one;dihydrochloride is sourced from PubChem (CID 120801445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).