oxan-4-yl N-[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate

C25H35N3O6 — CID 11397337

IUPACoxan-4-yl N-[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate
SMILESCN(C(=O)OC1CCOCC1)C1CC[C@H](C(=O)N2CC[C@H](c3ccccc3)C2)[C@@H](C(=O)NO)C1
InChIInChI=1S/C25H35N3O6/c1-27(25(31)34-20-10-13-33-14-11-20)19-7-8-21(22(15-19)23(29)26-32)24(30)28-12-9-18(16-28)17-5-3-2-4-6-17/h2-6,18-22,32H,7-16H2,1H3,(H,26,29)/t18-,19?,21-,22-/m0/s1
InChIKeyCPYWUHHCZWZUDY-HQHXSWNVSA-N
MW473.57 g/mol
LogP2.54
Rot. Bonds5

About oxan-4-yl N-[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate

oxan-4-yl N-[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate (PubChem CID 11397337) has the molecular formula C25H35N3O6 and a molecular weight of 473.57 g/mol. Its IUPAC name is oxan-4-yl N-[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate.

Molecular Properties

Compound Nameoxan-4-yl N-[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate
PubChem CID11397337
Molecular FormulaC25H35N3O6
Molecular Weight473.57 g/mol
Exact Mass473.25
IUPAC Nameoxan-4-yl N-[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate
SMILESCN(C(=O)OC1CCOCC1)C1CC[C@H](C(=O)N2CC[C@H](c3ccccc3)C2)[C@@H](C(=O)NO)C1
InChIInChI=1S/C25H35N3O6/c1-27(25(31)34-20-10-13-33-14-11-20)19-7-8-21(22(15-19)23(29)26-32)24(30)28-12-9-18(16-28)17-5-3-2-4-6-17/h2-6,18-22,32H,7-16H2,1H3,(H,26,29)/t18-,19?,21-,22-/m0/s1
InChIKeyCPYWUHHCZWZUDY-HQHXSWNVSA-N
XLogP2.54
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(1S,2S,5R)-N-hydroxy-5-morpholin-4-yl-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexane-1-carboxamide
CID 11200444
oxan-4-yl (3R,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylate
CID 11293741
[(3R)-oxolan-3-yl] N-[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate
CID 11317107
(1S,2S,5S)-N-hydroxy-5-morpholin-4-yl-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexane-1-carboxamide
CID 11486438
[(3S)-oxolan-3-yl] N-[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate
CID 11487985
oxolan-3-yl N-[3-(hydroxycarbamoyl)-4-(3-phenylpyrrolidine-1-carbonyl)cyclohexyl]-N-methylcarbamate
CID 72798589
[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]carbamic acid
CID 87348640
(3R,4S)-3-(hydroxycarbamoyl)-2-(oxan-4-yl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylic acid
CID 87348770
[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl-[(3R)-oxolan-3-yl]carbamic acid
CID 87348901
[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl-[(3S)-oxolan-3-yl]carbamic acid
CID 87348957
[[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]-(oxan-4-yl)methyl]carbamic acid
CID 87349219
[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl-(oxan-4-yl)carbamic acid
CID 87349220

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl N-[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate?
The IUPAC name of oxan-4-yl N-[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate (CID 11397337) is oxan-4-yl N-[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate.
What is the SMILES notation for oxan-4-yl N-[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate?
The canonical SMILES for oxan-4-yl N-[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate is CN(C(=O)OC1CCOCC1)C1CC[C@H](C(=O)N2CC[C@H](c3ccccc3)C2)[C@@H](C(=O)NO)C1.
What is the InChIKey of oxan-4-yl N-[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate?
The InChIKey is CPYWUHHCZWZUDY-HQHXSWNVSA-N. The full InChI is InChI=1S/C25H35N3O6/c1-27(25(31)34-20-10-13-33-14-11-20)19-7-8-21(22(15-19)23(29)26-32)24(30)28-12-9-18(16-28)17-5-3-2-4-6-17/h2-6,18-22,32H,7-16H2,1H3,(H,26,29)/t18-,19?,21-,22-/m0/s1.
What are the key properties of oxan-4-yl N-[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate?
oxan-4-yl N-[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate has a molecular weight of 473.57 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl N-[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 11397337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).