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

C18H24ClN3O3 — CID 120787190

IUPAC1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-2-(4-chlorophenyl)ethanone
SMILESNC[C@H]1CC[C@@H](C(=O)N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)O1
InChIInChI=1S/C18H24ClN3O3/c19-14-3-1-13(2-4-14)11-17(23)21-7-9-22(10-8-21)18(24)16-6-5-15(12-20)25-16/h1-4,15-16H,5-12,20H2/t15-,16+/m1/s1
InChIKeyBDKRJCRAYPYRCI-CVEARBPZSA-N
MW365.86 g/mol
LogP1.06
Rot. Bonds4

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

1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-2-(4-chlorophenyl)ethanone (PubChem CID 120787190) has the molecular formula C18H24ClN3O3 and a molecular weight of 365.86 g/mol. Its IUPAC name is 1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-2-(4-chlorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-2-(4-chlorophenyl)ethanone
PubChem CID120787190
Molecular FormulaC18H24ClN3O3
Molecular Weight365.86 g/mol
Exact Mass365.15
IUPAC Name1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-2-(4-chlorophenyl)ethanone
SMILESNC[C@H]1CC[C@@H](C(=O)N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)O1
InChIInChI=1S/C18H24ClN3O3/c19-14-3-1-13(2-4-14)11-17(23)21-7-9-22(10-8-21)18(24)16-6-5-15(12-20)25-16/h1-4,15-16H,5-12,20H2/t15-,16+/m1/s1
InChIKeyBDKRJCRAYPYRCI-CVEARBPZSA-N
XLogP1.06
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-2-(2-chlorophenyl)ethanone
CID 120790270
1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 120790290
2-(4-chlorophenyl)-1-[4-(piperidine-4-carbonyl)piperazin-1-yl]ethanone
CID 119287935
(2S,5R)-5-(aminomethyl)-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120790893
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(2-hydroxybenzoyl)piperazin-1-yl]methanone
CID 120788310
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)-N-[(4-chlorophenyl)methyl]-N-cyclopropyloxolane-2-carboxamide
CID 120786668
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone;hydrochloride
CID 120783633
[5-(aminomethyl)oxolan-2-yl]-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 107220593
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 120797171
4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-N-benzyl-N-methylpiperazine-1-carboxamide;hydrochloride
CID 120788633

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-2-(4-chlorophenyl)ethanone?
The IUPAC name of 1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-2-(4-chlorophenyl)ethanone (CID 120787190) is 1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-2-(4-chlorophenyl)ethanone.
What is the SMILES notation for 1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-2-(4-chlorophenyl)ethanone?
The canonical SMILES for 1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-2-(4-chlorophenyl)ethanone is NC[C@H]1CC[C@@H](C(=O)N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)O1.
What is the InChIKey of 1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-2-(4-chlorophenyl)ethanone?
The InChIKey is BDKRJCRAYPYRCI-CVEARBPZSA-N. The full InChI is InChI=1S/C18H24ClN3O3/c19-14-3-1-13(2-4-14)11-17(23)21-7-9-22(10-8-21)18(24)16-6-5-15(12-20)25-16/h1-4,15-16H,5-12,20H2/t15-,16+/m1/s1.
What are the key properties of 1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-2-(4-chlorophenyl)ethanone?
1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-2-(4-chlorophenyl)ethanone has a molecular weight of 365.86 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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-(4-chlorophenyl)ethanone is sourced from PubChem (CID 120787190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).