[(1S,2S)-2-(hydroxycarbamoyl)cyclopropyl]-[4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]carbamic acid

C22H30N4O5 — CID 91503111

IUPAC[(1S,2S)-2-(hydroxycarbamoyl)cyclopropyl]-[4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]carbamic acid
SMILESO=C(NO)[C@H]1C[C@@H]1N(C(=O)O)C1CCC(C(=O)N2CCN(c3ccccc3)CC2)CC1
InChIInChI=1S/C22H30N4O5/c27-20(23-31)18-14-19(18)26(22(29)30)17-8-6-15(7-9-17)21(28)25-12-10-24(11-13-25)16-4-2-1-3-5-16/h1-5,15,17-19,31H,6-14H2,(H,23,27)(H,29,30)/t15?,17?,18-,19-/m0/s1
InChIKeySTHQYLACFJZPSD-FYOYPEGLSA-N
MW430.51 g/mol
LogP1.77
Rot. Bonds5

About [(1S,2S)-2-(hydroxycarbamoyl)cyclopropyl]-[4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]carbamic acid

[(1S,2S)-2-(hydroxycarbamoyl)cyclopropyl]-[4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]carbamic acid (PubChem CID 91503111) has the molecular formula C22H30N4O5 and a molecular weight of 430.51 g/mol. Its IUPAC name is [(1S,2S)-2-(hydroxycarbamoyl)cyclopropyl]-[4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[(1S,2S)-2-(hydroxycarbamoyl)cyclopropyl]-[4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]carbamic acid
PubChem CID91503111
Molecular FormulaC22H30N4O5
Molecular Weight430.51 g/mol
Exact Mass430.22
IUPAC Name[(1S,2S)-2-(hydroxycarbamoyl)cyclopropyl]-[4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]carbamic acid
SMILESO=C(NO)[C@H]1C[C@@H]1N(C(=O)O)C1CCC(C(=O)N2CCN(c3ccccc3)CC2)CC1
InChIInChI=1S/C22H30N4O5/c27-20(23-31)18-14-19(18)26(22(29)30)17-8-6-15(7-9-17)21(28)25-12-10-24(11-13-25)16-4-2-1-3-5-16/h1-5,15,17-19,31H,6-14H2,(H,23,27)(H,29,30)/t15?,17?,18-,19-/m0/s1
InChIKeySTHQYLACFJZPSD-FYOYPEGLSA-N
XLogP1.77
TPSA113.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

oxan-4-yl-(4-phenylpiperazin-1-yl)methanone
CID 78802039
[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]-[1-(hydroxymethyl)cyclopentyl]carbamic acid
CID 87349007
[(4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]-[1-(hydroxymethyl)cyclopentyl]carbamic acid
CID 87872067
(1S,2S,5R)-5-(2,5-dioxopyrrolidin-1-yl)-N-hydroxy-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
CID 87348210
(2S,3S)-N-hydroxy-2-(4-phenylpiperazine-1-carbonyl)piperidine-3-carboxamide
CID 141117001
[(1S,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] N,N-dimethylcarbamate
CID 87348490
[(4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] pyrrolidine-1-carboxylate
CID 87872042
(6S,7S)-N-hydroxy-6-(4-phenylpiperazine-1-carbonyl)spiro[2.5]octane-7-carboxamide
CID 44583623
(2S,3S,5R)-N,5-dihydroxy-2-(4-phenylpiperazine-1-carbonyl)piperidine-3-carboxamide
CID 11198851
ethane;(1-methylpiperidin-4-yl)-(4-phenylpiperazin-1-yl)methanone
CID 171069680
methyl 4-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 110754124
[2-(4-phenylpiperazine-1-carbonyl)cyclopropyl]-piperidin-1-ylmethanone
CID 109132218

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-(hydroxycarbamoyl)cyclopropyl]-[4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]carbamic acid?
The IUPAC name of [(1S,2S)-2-(hydroxycarbamoyl)cyclopropyl]-[4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]carbamic acid (CID 91503111) is [(1S,2S)-2-(hydroxycarbamoyl)cyclopropyl]-[4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]carbamic acid.
What is the SMILES notation for [(1S,2S)-2-(hydroxycarbamoyl)cyclopropyl]-[4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]carbamic acid?
The canonical SMILES for [(1S,2S)-2-(hydroxycarbamoyl)cyclopropyl]-[4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]carbamic acid is O=C(NO)[C@H]1C[C@@H]1N(C(=O)O)C1CCC(C(=O)N2CCN(c3ccccc3)CC2)CC1.
What is the InChIKey of [(1S,2S)-2-(hydroxycarbamoyl)cyclopropyl]-[4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]carbamic acid?
The InChIKey is STHQYLACFJZPSD-FYOYPEGLSA-N. The full InChI is InChI=1S/C22H30N4O5/c27-20(23-31)18-14-19(18)26(22(29)30)17-8-6-15(7-9-17)21(28)25-12-10-24(11-13-25)16-4-2-1-3-5-16/h1-5,15,17-19,31H,6-14H2,(H,23,27)(H,29,30)/t15?,17?,18-,19-/m0/s1.
What are the key properties of [(1S,2S)-2-(hydroxycarbamoyl)cyclopropyl]-[4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]carbamic acid?
[(1S,2S)-2-(hydroxycarbamoyl)cyclopropyl]-[4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]carbamic acid has a molecular weight of 430.51 g/mol, XLogP of 1.77, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-(hydroxycarbamoyl)cyclopropyl]-[4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]carbamic acid is sourced from PubChem (CID 91503111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).