trans-(1S,2S)-2-[4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid

C15H18N4O5 — CID 7189106

IUPACtrans-(1S,2S)-2-[4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@@H]1C(=O)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C15H18N4O5/c20-14(11-2-3-12(11)15(21)22)18-7-5-17(6-8-18)13-4-1-10(9-16-13)19(23)24/h1,4,9,11-12H,2-3,5-8H2,(H,21,22)/t11-,12-/m0/s1
InChIKeyIXMYIVNVIIYNMT-RYUDHWBXSA-N
MW334.33 g/mol
LogP0.75
Rot. Bonds4

About trans-(1S,2S)-2-[4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid

trans-(1S,2S)-2-[4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid (PubChem CID 7189106) has the molecular formula C15H18N4O5 and a molecular weight of 334.33 g/mol. Its IUPAC name is trans-(1S,2S)-2-[4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
PubChem CID7189106
Molecular FormulaC15H18N4O5
Molecular Weight334.33 g/mol
Exact Mass334.13
IUPAC Nametrans-(1S,2S)-2-[4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@@H]1C(=O)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C15H18N4O5/c20-14(11-2-3-12(11)15(21)22)18-7-5-17(6-8-18)13-4-1-10(9-16-13)19(23)24/h1,4,9,11-12H,2-3,5-8H2,(H,21,22)/t11-,12-/m0/s1
InChIKeyIXMYIVNVIIYNMT-RYUDHWBXSA-N
XLogP0.75
TPSA116.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 50.75
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

4-(5-nitro-2-pyridinyl)-1,4-diazepane-1-carboxylic acid
CID 68559517
2-amino-1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]propan-1-one
CID 61259070
(4-nitrophenyl)-[4-(5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methanone
CID 28526442
2-hydroxyethyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate
CID 79342229
N-methyl-1-(5-nitro-2-pyridinyl)piperidine-4-carboxamide
CID 24567424
1-(5-nitro-2-pyridinyl)piperidine-4-carbaldehyde
CID 62663272
methyl (3R,4S)-3-methyl-1-(5-nitro-2-pyridinyl)piperidine-4-carboxylate
CID 125138651
tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;2-chloro-5-nitropyridine
CID 156566035
3-(5-nitro-2-pyridinyl)-3-azabicyclo[3.2.0]heptane
CID 66907896
6-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 133271157
1-ethyl-4-(5-nitro-2-pyridinyl)piperazine
CID 2848980
[1-(5-nitro-2-pyridinyl)piperidin-3-yl]methanol
CID 2859766

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid (CID 7189106) is trans-(1S,2S)-2-[4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid is O=C(O)[C@H]1CC[C@@H]1C(=O)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1.
What is the InChIKey of trans-(1S,2S)-2-[4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid?
The InChIKey is IXMYIVNVIIYNMT-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H18N4O5/c20-14(11-2-3-12(11)15(21)22)18-7-5-17(6-8-18)13-4-1-10(9-16-13)19(23)24/h1,4,9,11-12H,2-3,5-8H2,(H,21,22)/t11-,12-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid?
trans-(1S,2S)-2-[4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid has a molecular weight of 334.33 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 7189106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).