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

C24H33N3O6 — CID 87348957

IUPAC[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl-[(3S)-oxolan-3-yl]carbamic acid
SMILESO=C(NO)[C@H]1CC(CN(C(=O)O)[C@H]2CCOC2)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-MHOMYFAKSA-N
MW459.54 g/mol
LogP2.31
Rot. Bonds6

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

[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl-[(3S)-oxolan-3-yl]carbamic acid (PubChem CID 87348957) 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-[(3S)-oxolan-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl-[(3S)-oxolan-3-yl]carbamic acid
PubChem CID87348957
Molecular FormulaC24H33N3O6
Molecular Weight459.54 g/mol
Exact Mass459.24
IUPAC Name[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl-[(3S)-oxolan-3-yl]carbamic acid
SMILESO=C(NO)[C@H]1CC(CN(C(=O)O)[C@H]2CCOC2)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-MHOMYFAKSA-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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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl-[(3S)-oxolan-3-yl]carbamic acid?
The IUPAC name of [(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl-[(3S)-oxolan-3-yl]carbamic acid (CID 87348957) is [(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl-[(3S)-oxolan-3-yl]carbamic acid.
What is the SMILES notation for [(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl-[(3S)-oxolan-3-yl]carbamic acid?
The canonical SMILES for [(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl-[(3S)-oxolan-3-yl]carbamic acid is O=C(NO)[C@H]1CC(CN(C(=O)O)[C@H]2CCOC2)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-[(3S)-oxolan-3-yl]carbamic acid?
The InChIKey is PTHMABAFFWKEBL-MHOMYFAKSA-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-[(3S)-oxolan-3-yl]carbamic acid?
[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl-[(3S)-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-[(3S)-oxolan-3-yl]carbamic acid is sourced from PubChem (CID 87348957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).