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

C19H25N3O5 — CID 87348640

IUPAC[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]carbamic acid
SMILESO=C(O)N[C@@H]1CC[C@H](C(=O)N2CC[C@H](c3ccccc3)C2)[C@@H](C(=O)NO)C1
InChIInChI=1S/C19H25N3O5/c23-17(21-27)16-10-14(20-19(25)26)6-7-15(16)18(24)22-9-8-13(11-22)12-4-2-1-3-5-12/h1-5,13-16,20,27H,6-11H2,(H,21,23)(H,25,26)/t13-,14+,15-,16-/m0/s1
InChIKeyMBLGTKZQSSLRCA-FZKCQIBNSA-N
MW375.43 g/mol
LogP1.56
Rot. Bonds4

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

[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]carbamic acid (PubChem CID 87348640) has the molecular formula C19H25N3O5 and a molecular weight of 375.43 g/mol. Its IUPAC name is [(1R,3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]carbamic acid
PubChem CID87348640
Molecular FormulaC19H25N3O5
Molecular Weight375.43 g/mol
Exact Mass375.18
IUPAC Name[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]carbamic acid
SMILESO=C(O)N[C@@H]1CC[C@H](C(=O)N2CC[C@H](c3ccccc3)C2)[C@@H](C(=O)NO)C1
InChIInChI=1S/C19H25N3O5/c23-17(21-27)16-10-14(20-19(25)26)6-7-15(16)18(24)22-9-8-13(11-22)12-4-2-1-3-5-12/h1-5,13-16,20,27H,6-11H2,(H,21,23)(H,25,26)/t13-,14+,15-,16-/m0/s1
InChIKeyMBLGTKZQSSLRCA-FZKCQIBNSA-N
XLogP1.56
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 51.56
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]carbamic acid?
The IUPAC name of [(1R,3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]carbamic acid (CID 87348640) is [(1R,3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]carbamic acid.
What is the SMILES notation for [(1R,3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]carbamic acid?
The canonical SMILES for [(1R,3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]carbamic acid is O=C(O)N[C@@H]1CC[C@H](C(=O)N2CC[C@H](c3ccccc3)C2)[C@@H](C(=O)NO)C1.
What is the InChIKey of [(1R,3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]carbamic acid?
The InChIKey is MBLGTKZQSSLRCA-FZKCQIBNSA-N. The full InChI is InChI=1S/C19H25N3O5/c23-17(21-27)16-10-14(20-19(25)26)6-7-15(16)18(24)22-9-8-13(11-22)12-4-2-1-3-5-12/h1-5,13-16,20,27H,6-11H2,(H,21,23)(H,25,26)/t13-,14+,15-,16-/m0/s1.
What are the key properties of [(1R,3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]carbamic acid?
[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]carbamic acid has a molecular weight of 375.43 g/mol, XLogP of 1.56, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]carbamic acid is sourced from PubChem (CID 87348640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).