[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(4-nitrobenzoyl)piperazin-1-yl]methanone;hydrochloride

C17H23ClN4O5 — CID 120794595

IUPAC[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(4-nitrobenzoyl)piperazin-1-yl]methanone;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)O1
InChIInChI=1S/C17H22N4O5.ClH/c18-11-14-5-6-15(26-14)17(23)20-9-7-19(8-10-20)16(22)12-1-3-13(4-2-12)21(24)25;/h1-4,14-15H,5-11,18H2;1H/t14-,15+;/m1./s1
InChIKeyBILCBSSNOYIPGI-LIOBNPLQSA-N
MW398.85 g/mol
LogP0.81
Rot. Bonds4

About [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(4-nitrobenzoyl)piperazin-1-yl]methanone;hydrochloride

[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(4-nitrobenzoyl)piperazin-1-yl]methanone;hydrochloride (PubChem CID 120794595) has the molecular formula C17H23ClN4O5 and a molecular weight of 398.85 g/mol. Its IUPAC name is [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(4-nitrobenzoyl)piperazin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(4-nitrobenzoyl)piperazin-1-yl]methanone;hydrochloride
PubChem CID120794595
Molecular FormulaC17H23ClN4O5
Molecular Weight398.85 g/mol
Exact Mass398.14
IUPAC Name[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(4-nitrobenzoyl)piperazin-1-yl]methanone;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)O1
InChIInChI=1S/C17H22N4O5.ClH/c18-11-14-5-6-15(26-14)17(23)20-9-7-19(8-10-20)16(22)12-1-3-13(4-2-12)21(24)25;/h1-4,14-15H,5-11,18H2;1H/t14-,15+;/m1./s1
InChIKeyBILCBSSNOYIPGI-LIOBNPLQSA-N
XLogP0.81
TPSA119.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(4-hydroxybenzoyl)piperazin-1-yl]methanone
CID 120788098
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(thiophene-3-carbonyl)piperazin-1-yl]methanone;hydrochloride
CID 120789025
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
(3-aminocyclopentyl)-[4-(4-nitrobenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 119799606
[4-(4-nitrobenzoyl)piperazin-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 119332740
(4-aminopiperidin-1-yl)-(4-nitrophenyl)methanone
CID 25219406
[2-(aminomethyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone
CID 81482483
(2S,5R)-5-(aminomethyl)-N-[1-(4-methylbenzoyl)piperidin-4-yl]oxolane-2-carboxamide;hydrochloride
CID 120791757
2-(cyclopropylmethylamino)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone;hydrochloride
CID 119799622
[4-(4-nitrobenzoyl)piperazin-1-yl]-piperidin-2-ylmethanone
CID 119332733
(4-amino-3-methylpiperidin-1-yl)-(4-nitrophenyl)methanone;hydrochloride
CID 119592233
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride
CID 120795779

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(4-nitrobenzoyl)piperazin-1-yl]methanone;hydrochloride?
The IUPAC name of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(4-nitrobenzoyl)piperazin-1-yl]methanone;hydrochloride (CID 120794595) is [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(4-nitrobenzoyl)piperazin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(4-nitrobenzoyl)piperazin-1-yl]methanone;hydrochloride?
The canonical SMILES for [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(4-nitrobenzoyl)piperazin-1-yl]methanone;hydrochloride is Cl.NC[C@H]1CC[C@@H](C(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)O1.
What is the InChIKey of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(4-nitrobenzoyl)piperazin-1-yl]methanone;hydrochloride?
The InChIKey is BILCBSSNOYIPGI-LIOBNPLQSA-N. The full InChI is InChI=1S/C17H22N4O5.ClH/c18-11-14-5-6-15(26-14)17(23)20-9-7-19(8-10-20)16(22)12-1-3-13(4-2-12)21(24)25;/h1-4,14-15H,5-11,18H2;1H/t14-,15+;/m1./s1.
What are the key properties of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(4-nitrobenzoyl)piperazin-1-yl]methanone;hydrochloride?
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(4-nitrobenzoyl)piperazin-1-yl]methanone;hydrochloride has a molecular weight of 398.85 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(4-nitrobenzoyl)piperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 120794595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).