[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)cyclohexyl]-propan-2-ylcarbamic acid

C23H33N3O5 — CID 91597305

IUPAC[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)cyclohexyl]-propan-2-ylcarbamic acid
SMILESCC(C)N(C(=O)O)[C@@H]1CC[C@H](C(=O)N2CCC(c3ccccc3)CC2)[C@@H](C(=O)NO)C1
InChIInChI=1S/C23H33N3O5/c1-15(2)26(23(29)30)18-8-9-19(20(14-18)21(27)24-31)22(28)25-12-10-17(11-13-25)16-6-4-3-5-7-16/h3-7,15,17-20,31H,8-14H2,1-2H3,(H,24,27)(H,29,30)/t18-,19+,20+/m1/s1
InChIKeyRUWQLTKLAPFENM-AABGKKOBSA-N
MW431.53 g/mol
LogP3.07
Rot. Bonds5

About [(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)cyclohexyl]-propan-2-ylcarbamic acid

[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)cyclohexyl]-propan-2-ylcarbamic acid (PubChem CID 91597305) has the molecular formula C23H33N3O5 and a molecular weight of 431.53 g/mol. Its IUPAC name is [(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)cyclohexyl]-propan-2-ylcarbamic acid.

Molecular Properties

Compound Name[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)cyclohexyl]-propan-2-ylcarbamic acid
PubChem CID91597305
Molecular FormulaC23H33N3O5
Molecular Weight431.53 g/mol
Exact Mass431.24
IUPAC Name[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)cyclohexyl]-propan-2-ylcarbamic acid
SMILESCC(C)N(C(=O)O)[C@@H]1CC[C@H](C(=O)N2CCC(c3ccccc3)CC2)[C@@H](C(=O)NO)C1
InChIInChI=1S/C23H33N3O5/c1-15(2)26(23(29)30)18-8-9-19(20(14-18)21(27)24-31)22(28)25-12-10-17(11-13-25)16-6-4-3-5-7-16/h3-7,15,17-20,31H,8-14H2,1-2H3,(H,24,27)(H,29,30)/t18-,19+,20+/m1/s1
InChIKeyRUWQLTKLAPFENM-AABGKKOBSA-N
XLogP3.07
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

[3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)cyclohexyl] N,N-dimethylcarbamate
CID 87348582
[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)cyclohexyl]carbamic acid
CID 90884756
[3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)cyclohexyl] carbamate
CID 87348398
4-[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)cyclohexyl]-4-methylpiperazin-4-ium-1-carboxylic acid
CID 87999270
(1S,2S,5R)-N-hydroxy-5-(methanesulfonamido)-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexane-1-carboxamide
CID 87349129
4-[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)cyclohexyl]-4-methylpiperazin-4-ium-1-carboxylate
CID 87999269
oxolan-3-yl N-[3-(hydroxycarbamoyl)-4-(3-phenylpyrrolidine-1-carbonyl)cyclohexyl]-N-methylcarbamate
CID 72798589
[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl-(oxolan-3-yl)carbamic acid
CID 87531598
(2S)-N-hydroxy-2-(4-phenylpiperidine-1-carbonyl)piperidine-3-carboxamide
CID 59117548
(6S)-N-hydroxy-6-[(3R)-3-phenylpyrrolidine-1-carbonyl]spiro[2.5]octane-7-carboxamide
CID 87234865
[(4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]-[1-(hydroxymethyl)cyclopentyl]carbamic acid
CID 87872067
[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]-[1-(hydroxymethyl)cyclopentyl]carbamic acid
CID 87349007

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)cyclohexyl]-propan-2-ylcarbamic acid?
The IUPAC name of [(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)cyclohexyl]-propan-2-ylcarbamic acid (CID 91597305) is [(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)cyclohexyl]-propan-2-ylcarbamic acid.
What is the SMILES notation for [(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)cyclohexyl]-propan-2-ylcarbamic acid?
The canonical SMILES for [(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)cyclohexyl]-propan-2-ylcarbamic acid is CC(C)N(C(=O)O)[C@@H]1CC[C@H](C(=O)N2CCC(c3ccccc3)CC2)[C@@H](C(=O)NO)C1.
What is the InChIKey of [(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)cyclohexyl]-propan-2-ylcarbamic acid?
The InChIKey is RUWQLTKLAPFENM-AABGKKOBSA-N. The full InChI is InChI=1S/C23H33N3O5/c1-15(2)26(23(29)30)18-8-9-19(20(14-18)21(27)24-31)22(28)25-12-10-17(11-13-25)16-6-4-3-5-7-16/h3-7,15,17-20,31H,8-14H2,1-2H3,(H,24,27)(H,29,30)/t18-,19+,20+/m1/s1.
What are the key properties of [(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)cyclohexyl]-propan-2-ylcarbamic acid?
[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)cyclohexyl]-propan-2-ylcarbamic acid has a molecular weight of 431.53 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)cyclohexyl]-propan-2-ylcarbamic acid is sourced from PubChem (CID 91597305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).