[(3S,4S)-3,4-diazidopiperidin-1-yl]-phenylmethanone

C12H13N7O — CID 22871569

IUPAC[(3S,4S)-3,4-diazidopiperidin-1-yl]-phenylmethanone
SMILES[N-]=[N+]=N[C@H]1CCN(C(=O)c2ccccc2)C[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C12H13N7O/c13-17-15-10-6-7-19(8-11(10)16-18-14)12(20)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/t10-,11-/m0/s1
InChIKeyHLHVPVXOWPGMQT-QWRGUYRKSA-N
MW271.28 g/mol
LogP2.89
Rot. Bonds3

About [(3S,4S)-3,4-diazidopiperidin-1-yl]-phenylmethanone

[(3S,4S)-3,4-diazidopiperidin-1-yl]-phenylmethanone (PubChem CID 22871569) has the molecular formula C12H13N7O and a molecular weight of 271.28 g/mol. Its IUPAC name is [(3S,4S)-3,4-diazidopiperidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3S,4S)-3,4-diazidopiperidin-1-yl]-phenylmethanone
PubChem CID22871569
Molecular FormulaC12H13N7O
Molecular Weight271.28 g/mol
Exact Mass271.12
IUPAC Name[(3S,4S)-3,4-diazidopiperidin-1-yl]-phenylmethanone
SMILES[N-]=[N+]=N[C@H]1CCN(C(=O)c2ccccc2)C[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C12H13N7O/c13-17-15-10-6-7-19(8-11(10)16-18-14)12(20)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/t10-,11-/m0/s1
InChIKeyHLHVPVXOWPGMQT-QWRGUYRKSA-N
XLogP2.89
TPSA117.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R,4S)-3-azido-4-(benzhydrylideneamino)piperidine-1-carboxylate
CID 131730338
(3S)-1-benzoylpyrrolidine-3-carboxylic acid
CID 92614961
(3,4-dimethylpiperidin-1-yl)-phenylmethanone
CID 115871745
phenyl-(3-phenylpyrrolidin-1-yl)methanone
CID 6422044
(3S,4R)-3,4-diazidopyrrolidine-1-carboxylic acid
CID 170159879
(4-azido-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-phenylmethanone
CID 19833405
(4-azidopiperidin-1-yl)-naphthalen-2-ylmethanone
CID 151106510
benzyl (3R,4R)-4-azido-3-methylpiperidine-1-carboxylate
CID 59382935
[3-(benzenesulfonyl)pyrrolidin-1-yl]-(4-bromophenyl)methanone
CID 90584897
methyl N-[(3S)-1-benzoylpyrrolidin-3-yl]carbamate
CID 124575994
[3-methyl-4-(propylamino)piperidin-1-yl]-phenylmethanone
CID 114498596
(3-fluoropiperidin-1-yl)-phenylmethanone
CID 167717341

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3,4-diazidopiperidin-1-yl]-phenylmethanone?
The IUPAC name of [(3S,4S)-3,4-diazidopiperidin-1-yl]-phenylmethanone (CID 22871569) is [(3S,4S)-3,4-diazidopiperidin-1-yl]-phenylmethanone.
What is the SMILES notation for [(3S,4S)-3,4-diazidopiperidin-1-yl]-phenylmethanone?
The canonical SMILES for [(3S,4S)-3,4-diazidopiperidin-1-yl]-phenylmethanone is [N-]=[N+]=N[C@H]1CCN(C(=O)c2ccccc2)C[C@@H]1N=[N+]=[N-].
What is the InChIKey of [(3S,4S)-3,4-diazidopiperidin-1-yl]-phenylmethanone?
The InChIKey is HLHVPVXOWPGMQT-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H13N7O/c13-17-15-10-6-7-19(8-11(10)16-18-14)12(20)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/t10-,11-/m0/s1.
What are the key properties of [(3S,4S)-3,4-diazidopiperidin-1-yl]-phenylmethanone?
[(3S,4S)-3,4-diazidopiperidin-1-yl]-phenylmethanone has a molecular weight of 271.28 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3,4-diazidopiperidin-1-yl]-phenylmethanone is sourced from PubChem (CID 22871569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).