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

C24H33N3O6 — CID 87348897

IUPAC[[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]-[(3R)-oxolan-3-yl]methyl]carbamic acid
SMILESO=C(O)NC(C1CC[C@H](C(=O)N2CC[C@H](c3ccccc3)C2)[C@@H](C(=O)NO)C1)[C@H]1CCOC1
InChIInChI=1S/C24H33N3O6/c28-22(26-32)20-12-16(21(25-24(30)31)18-9-11-33-14-18)6-7-19(20)23(29)27-10-8-17(13-27)15-4-2-1-3-5-15/h1-5,16-21,25,32H,6-14H2,(H,26,28)(H,30,31)/t16?,17-,18-,19-,20-,21?/m0/s1
InChIKeyRVUGBYHGFMYVTJ-GZJTWZMISA-N
MW459.54 g/mol
LogP2.21
Rot. Bonds6

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

[[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]-[(3R)-oxolan-3-yl]methyl]carbamic acid (PubChem CID 87348897) 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]-[(3R)-oxolan-3-yl]methyl]carbamic acid.

Molecular Properties

Compound Name[[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]-[(3R)-oxolan-3-yl]methyl]carbamic acid
PubChem CID87348897
Molecular FormulaC24H33N3O6
Molecular Weight459.54 g/mol
Exact Mass459.24
IUPAC Name[[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]-[(3R)-oxolan-3-yl]methyl]carbamic acid
SMILESO=C(O)NC(C1CC[C@H](C(=O)N2CC[C@H](c3ccccc3)C2)[C@@H](C(=O)NO)C1)[C@H]1CCOC1
InChIInChI=1S/C24H33N3O6/c28-22(26-32)20-12-16(21(25-24(30)31)18-9-11-33-14-18)6-7-19(20)23(29)27-10-8-17(13-27)15-4-2-1-3-5-15/h1-5,16-21,25,32H,6-14H2,(H,26,28)(H,30,31)/t16?,17-,18-,19-,20-,21?/m0/s1
InChIKeyRVUGBYHGFMYVTJ-GZJTWZMISA-N
XLogP2.21
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 52.21
H-Bond Donors ≤ 54
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]-[(3R)-oxolan-3-yl]methyl]carbamic acid?
The IUPAC name of [[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]-[(3R)-oxolan-3-yl]methyl]carbamic acid (CID 87348897) is [[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]-[(3R)-oxolan-3-yl]methyl]carbamic acid.
What is the SMILES notation for [[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]-[(3R)-oxolan-3-yl]methyl]carbamic acid?
The canonical SMILES for [[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]-[(3R)-oxolan-3-yl]methyl]carbamic acid is O=C(O)NC(C1CC[C@H](C(=O)N2CC[C@H](c3ccccc3)C2)[C@@H](C(=O)NO)C1)[C@H]1CCOC1.
What is the InChIKey of [[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]-[(3R)-oxolan-3-yl]methyl]carbamic acid?
The InChIKey is RVUGBYHGFMYVTJ-GZJTWZMISA-N. The full InChI is InChI=1S/C24H33N3O6/c28-22(26-32)20-12-16(21(25-24(30)31)18-9-11-33-14-18)6-7-19(20)23(29)27-10-8-17(13-27)15-4-2-1-3-5-15/h1-5,16-21,25,32H,6-14H2,(H,26,28)(H,30,31)/t16?,17-,18-,19-,20-,21?/m0/s1.
What are the key properties of [[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]-[(3R)-oxolan-3-yl]methyl]carbamic acid?
[[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]-[(3R)-oxolan-3-yl]methyl]carbamic acid has a molecular weight of 459.54 g/mol, XLogP of 2.21, 6 rotatable bonds, 4 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]-[(3R)-oxolan-3-yl]methyl]carbamic acid is sourced from PubChem (CID 87348897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).