ethane;1-[(3S,4R)-3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-phenylpyrrolidin-1-yl]ethanone

C16H24N2O2 — CID 91073447

IUPACethane;1-[(3S,4R)-3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-phenylpyrrolidin-1-yl]ethanone
SMILESCC.CC(=O)N1C[C@@H](/C(C)=N\O)[C@H](c2ccccc2)C1
InChIInChI=1S/C14H18N2O2.C2H6/c1-10(15-18)13-8-16(11(2)17)9-14(13)12-6-4-3-5-7-12;1-2/h3-7,13-14,18H,8-9H2,1-2H3;1-2H3/b15-10-;/t13-,14-;/m0./s1
InChIKeyNALXCSLXBTUCHR-GCSZMDFASA-N
MW276.38 g/mol
LogP3.12
Rot. Bonds2

About ethane;1-[(3S,4R)-3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-phenylpyrrolidin-1-yl]ethanone

ethane;1-[(3S,4R)-3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-phenylpyrrolidin-1-yl]ethanone (PubChem CID 91073447) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is ethane;1-[(3S,4R)-3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-phenylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Nameethane;1-[(3S,4R)-3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-phenylpyrrolidin-1-yl]ethanone
PubChem CID91073447
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Nameethane;1-[(3S,4R)-3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-phenylpyrrolidin-1-yl]ethanone
SMILESCC.CC(=O)N1C[C@@H](/C(C)=N\O)[C@H](c2ccccc2)C1
InChIInChI=1S/C14H18N2O2.C2H6/c1-10(15-18)13-8-16(11(2)17)9-14(13)12-6-4-3-5-7-12;1-2/h3-7,13-14,18H,8-9H2,1-2H3;1-2H3/b15-10-;/t13-,14-;/m0./s1
InChIKeyNALXCSLXBTUCHR-GCSZMDFASA-N
XLogP3.12
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone;ethane
CID 90748357
(3S,4R)-1-acetyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70714398
methyl 1-acetyl-4-(3-bromophenyl)pyrrolidine-3-carboxylate
CID 165395770
ethyl 1-acetyl-4-(4-aminophenyl)pyrrolidine-3-carboxylate
CID 54057222
ethane;2-phenylcyclopropane-1-carboxylic acid
CID 91570346
(3R,4S)-1-(3-methylsulfanylpropanoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 133129117
(3S,4R)-1-acetyl-4-[4-(methylaminomethyl)phenyl]pyrrolidine-3-carboxamide
CID 110082220
(3S,4S)-4-phenyl-1-(pyrimidine-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 167966048
1-[(3S,4R)-1-acetyl-4-phenylpyrrolidin-3-yl]ethanone;1-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]ethanone;ethane;ethanol;1-[(3S,4R)-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-phenylpyrrolidin-1-yl]ethanone;methane;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;(E)-4-phenylbut-3-en-2-one;1-[(3S,4R)-4-phenylpyrrolidin-3-yl]ethanone;propan-2-one;triiodide
CID 172952838
(1-benzoyl-4-phenylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone
CID 42680169
(3S,4R)-1-acetyl-N,N-dimethyl-4-[4-(methylaminomethyl)phenyl]pyrrolidine-3-carboxamide
CID 66509976
(3R,4S)-1-(3-hydroxy-4-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 133114865

Frequently Asked Questions

What is the IUPAC name of ethane;1-[(3S,4R)-3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-phenylpyrrolidin-1-yl]ethanone?
The IUPAC name of ethane;1-[(3S,4R)-3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-phenylpyrrolidin-1-yl]ethanone (CID 91073447) is ethane;1-[(3S,4R)-3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-phenylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for ethane;1-[(3S,4R)-3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-phenylpyrrolidin-1-yl]ethanone?
The canonical SMILES for ethane;1-[(3S,4R)-3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-phenylpyrrolidin-1-yl]ethanone is CC.CC(=O)N1C[C@@H](/C(C)=N\O)[C@H](c2ccccc2)C1.
What is the InChIKey of ethane;1-[(3S,4R)-3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-phenylpyrrolidin-1-yl]ethanone?
The InChIKey is NALXCSLXBTUCHR-GCSZMDFASA-N. The full InChI is InChI=1S/C14H18N2O2.C2H6/c1-10(15-18)13-8-16(11(2)17)9-14(13)12-6-4-3-5-7-12;1-2/h3-7,13-14,18H,8-9H2,1-2H3;1-2H3/b15-10-;/t13-,14-;/m0./s1.
What are the key properties of ethane;1-[(3S,4R)-3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-phenylpyrrolidin-1-yl]ethanone?
ethane;1-[(3S,4R)-3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-phenylpyrrolidin-1-yl]ethanone has a molecular weight of 276.38 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(3S,4R)-3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-phenylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 91073447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).