[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl-(oxolan-3-yl)carbamic acid

C24H33N3O6 — CID 87531598

IUPAC[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl-(oxolan-3-yl)carbamic acid
SMILESO=C(NO)[C@H]1CC(CN(C(=O)O)C2CCOC2)CC[C@@H]1C(=O)N1CC[C@H](c2ccccc2)C1
InChIInChI=1S/C24H33N3O6/c28-22(25-32)21-12-16(13-27(24(30)31)19-9-11-33-15-19)6-7-20(21)23(29)26-10-8-18(14-26)17-4-2-1-3-5-17/h1-5,16,18-21,32H,6-15H2,(H,25,28)(H,30,31)/t16?,18-,19?,20-,21-/m0/s1
InChIKeyPTHMABAFFWKEBL-RYKRAOIVSA-N
MW459.54 g/mol
LogP2.31
Rot. Bonds6

About [(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl-(oxolan-3-yl)carbamic acid

[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl-(oxolan-3-yl)carbamic acid (PubChem CID 87531598) has the molecular formula C24H33N3O6 and a molecular weight of 459.54 g/mol. Its IUPAC name is [(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl-(oxolan-3-yl)carbamic acid.

Molecular Properties

Compound Name[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl-(oxolan-3-yl)carbamic acid
PubChem CID87531598
Molecular FormulaC24H33N3O6
Molecular Weight459.54 g/mol
Exact Mass459.24
IUPAC Name[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl-(oxolan-3-yl)carbamic acid
SMILESO=C(NO)[C@H]1CC(CN(C(=O)O)C2CCOC2)CC[C@@H]1C(=O)N1CC[C@H](c2ccccc2)C1
InChIInChI=1S/C24H33N3O6/c28-22(25-32)21-12-16(13-27(24(30)31)19-9-11-33-15-19)6-7-20(21)23(29)26-10-8-18(14-26)17-4-2-1-3-5-17/h1-5,16,18-21,32H,6-15H2,(H,25,28)(H,30,31)/t16?,18-,19?,20-,21-/m0/s1
InChIKeyPTHMABAFFWKEBL-RYKRAOIVSA-N
XLogP2.31
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 52.31
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

oxolan-3-yl N-[3-(hydroxycarbamoyl)-4-(3-phenylpyrrolidine-1-carbonyl)cyclohexyl]-N-methylcarbamate
CID 72798589
[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)cyclohexyl]-propan-2-ylcarbamic acid
CID 91597305
(1S,2S,5R)-N-hydroxy-5-(methanesulfonamido)-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexane-1-carboxamide
CID 87349129
(6S)-N-hydroxy-6-[(3R)-3-phenylpyrrolidine-1-carbonyl]spiro[2.5]octane-7-carboxamide
CID 87234865
(2-phenylcyclopropyl)-(3-phenylpyrrolidin-1-yl)methanone;hydrochloride
CID 5331349
[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)cyclohexyl]carbamic acid
CID 90884756
[(3S)-oxolan-3-yl]-[(3R)-3-phenylazepan-1-yl]methanone
CID 129354509
1-[4-(difluoromethoxy)benzoyl]-N-hydroxy-4-(3-phenylpyrrolidine-1-carbonyl)piperidine-3-carboxamide
CID 87928721
(2-hydroxycyclopentyl)-(3-phenylpyrrolidin-1-yl)methanone
CID 110014366
(4-aminooxolan-3-yl)-(3-phenylpyrrolidin-1-yl)methanone
CID 66236076
[3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)cyclohexyl] carbamate
CID 87348398
[3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)cyclohexyl] N,N-dimethylcarbamate
CID 87348582

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl-(oxolan-3-yl)carbamic acid?
The IUPAC name of [(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl-(oxolan-3-yl)carbamic acid (CID 87531598) is [(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl-(oxolan-3-yl)carbamic acid.
What is the SMILES notation for [(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl-(oxolan-3-yl)carbamic acid?
The canonical SMILES for [(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl-(oxolan-3-yl)carbamic acid is O=C(NO)[C@H]1CC(CN(C(=O)O)C2CCOC2)CC[C@@H]1C(=O)N1CC[C@H](c2ccccc2)C1.
What is the InChIKey of [(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl-(oxolan-3-yl)carbamic acid?
The InChIKey is PTHMABAFFWKEBL-RYKRAOIVSA-N. The full InChI is InChI=1S/C24H33N3O6/c28-22(25-32)21-12-16(13-27(24(30)31)19-9-11-33-15-19)6-7-20(21)23(29)26-10-8-18(14-26)17-4-2-1-3-5-17/h1-5,16,18-21,32H,6-15H2,(H,25,28)(H,30,31)/t16?,18-,19?,20-,21-/m0/s1.
What are the key properties of [(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl-(oxolan-3-yl)carbamic acid?
[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl-(oxolan-3-yl)carbamic acid has a molecular weight of 459.54 g/mol, XLogP of 2.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl-(oxolan-3-yl)carbamic acid is sourced from PubChem (CID 87531598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).