hydroxycarbamoyl [6-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidin-3-yl] carbonate

C18H23N3O6 — CID 91046557

IUPAChydroxycarbamoyl [6-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidin-3-yl] carbonate
SMILESO=C(NO)OC(=O)OC1CCC(C(=O)N2CC[C@H](c3ccccc3)C2)NC1
InChIInChI=1S/C18H23N3O6/c22-16(21-9-8-13(11-21)12-4-2-1-3-5-12)15-7-6-14(10-19-15)26-18(24)27-17(23)20-25/h1-5,13-15,19,25H,6-11H2,(H,20,23)/t13-,14?,15?/m0/s1
InChIKeyLLKHNNIPZBQNGV-NFOMZHRRSA-N
MW377.40 g/mol
LogP1.38
Rot. Bonds3

About hydroxycarbamoyl [6-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidin-3-yl] carbonate

hydroxycarbamoyl [6-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidin-3-yl] carbonate (PubChem CID 91046557) has the molecular formula C18H23N3O6 and a molecular weight of 377.40 g/mol. Its IUPAC name is hydroxycarbamoyl [6-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidin-3-yl] carbonate.

Molecular Properties

Compound Namehydroxycarbamoyl [6-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidin-3-yl] carbonate
PubChem CID91046557
Molecular FormulaC18H23N3O6
Molecular Weight377.40 g/mol
Exact Mass377.16
IUPAC Namehydroxycarbamoyl [6-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidin-3-yl] carbonate
SMILESO=C(NO)OC(=O)OC1CCC(C(=O)N2CC[C@H](c3ccccc3)C2)NC1
InChIInChI=1S/C18H23N3O6/c22-16(21-9-8-13(11-21)12-4-2-1-3-5-12)15-7-6-14(10-19-15)26-18(24)27-17(23)20-25/h1-5,13-15,19,25H,6-11H2,(H,20,23)/t13-,14?,15?/m0/s1
InChIKeyLLKHNNIPZBQNGV-NFOMZHRRSA-N
XLogP1.38
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(3S,5S,6S)-5-(hydroxycarbamoyl)-6-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidin-3-yl] methyl carbonate
CID 11246300
[(1S,3R)-3-phenylcyclopentyl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone;hydrochloride
CID 161457507
[(6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperidine-1-carbonyl)piperidin-3-yl] pyrrolidine-1-carboxylate
CID 87869915
2-methoxy-1-(3-phenylpyrrolidin-1-yl)propan-1-one
CID 112687859
2-oxo-2-(3-phenylpyrrolidin-1-yl)acetohydrazide
CID 62133796
oxolan-2-yl-(3-phenylpyrrolidin-1-yl)methanone
CID 110871538
(2-hydroxycyclopentyl)-(3-phenylpyrrolidin-1-yl)methanone
CID 110014366
N-hydroxy-6-[(3S)-3-phenylpyrrolidine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxamide
CID 87234655
(2S,3S,5S)-N-hydroxy-5-[(5-methyl-1,2-oxazol-3-yl)oxy]-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-3-carboxamide
CID 87348635
(2-phenylcyclopropyl)-(3-phenylpyrrolidin-1-yl)methanone;hydrochloride
CID 5331349
5-(3-phenylpyrrolidine-1-carbonyl)oxolane-2-carboxylic acid
CID 102688432
phenyl-(3-phenylpyrrolidin-1-yl)methanone
CID 6422044

Frequently Asked Questions

What is the IUPAC name of hydroxycarbamoyl [6-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidin-3-yl] carbonate?
The IUPAC name of hydroxycarbamoyl [6-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidin-3-yl] carbonate (CID 91046557) is hydroxycarbamoyl [6-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidin-3-yl] carbonate.
What is the SMILES notation for hydroxycarbamoyl [6-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidin-3-yl] carbonate?
The canonical SMILES for hydroxycarbamoyl [6-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidin-3-yl] carbonate is O=C(NO)OC(=O)OC1CCC(C(=O)N2CC[C@H](c3ccccc3)C2)NC1.
What is the InChIKey of hydroxycarbamoyl [6-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidin-3-yl] carbonate?
The InChIKey is LLKHNNIPZBQNGV-NFOMZHRRSA-N. The full InChI is InChI=1S/C18H23N3O6/c22-16(21-9-8-13(11-21)12-4-2-1-3-5-12)15-7-6-14(10-19-15)26-18(24)27-17(23)20-25/h1-5,13-15,19,25H,6-11H2,(H,20,23)/t13-,14?,15?/m0/s1.
What are the key properties of hydroxycarbamoyl [6-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidin-3-yl] carbonate?
hydroxycarbamoyl [6-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidin-3-yl] carbonate has a molecular weight of 377.40 g/mol, XLogP of 1.38, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxycarbamoyl [6-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidin-3-yl] carbonate is sourced from PubChem (CID 91046557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).