4-[2-[2-fluoro-4-(hydrazinecarbonyl)phenyl]ethyl-sulfinatoamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine

C19H28FN4O5S- — CID 126507060

IUPAC4-[2-[2-fluoro-4-(hydrazinecarbonyl)phenyl]ethyl-sulfinatoamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine
SMILESCC(C)(C)OC(=O)N1CCC(N(CCc2ccc(C(=O)NN)cc2F)S(=O)[O-])CC1
InChIInChI=1S/C19H29FN4O5S/c1-19(2,3)29-18(26)23-9-7-15(8-10-23)24(30(27)28)11-6-13-4-5-14(12-16(13)20)17(25)22-21/h4-5,12,15H,6-11,21H2,1-3H3,(H,22,25)(H,27,28)/p-1
InChIKeyWKQVNJIZXYESQF-UHFFFAOYSA-M
MW443.52 g/mol
LogP1.47
Rot. Bonds6

About 4-[2-[2-fluoro-4-(hydrazinecarbonyl)phenyl]ethyl-sulfinatoamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine

4-[2-[2-fluoro-4-(hydrazinecarbonyl)phenyl]ethyl-sulfinatoamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine (PubChem CID 126507060) has the molecular formula C19H28FN4O5S- and a molecular weight of 443.52 g/mol. Its IUPAC name is 4-[2-[2-fluoro-4-(hydrazinecarbonyl)phenyl]ethyl-sulfinatoamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine.

Molecular Properties

Compound Name4-[2-[2-fluoro-4-(hydrazinecarbonyl)phenyl]ethyl-sulfinatoamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine
PubChem CID126507060
Molecular FormulaC19H28FN4O5S-
Molecular Weight443.52 g/mol
Exact Mass443.18
IUPAC Name4-[2-[2-fluoro-4-(hydrazinecarbonyl)phenyl]ethyl-sulfinatoamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine
SMILESCC(C)(C)OC(=O)N1CCC(N(CCc2ccc(C(=O)NN)cc2F)S(=O)[O-])CC1
InChIInChI=1S/C19H29FN4O5S/c1-19(2,3)29-18(26)23-9-7-15(8-10-23)24(30(27)28)11-6-13-4-5-14(12-16(13)20)17(25)22-21/h4-5,12,15H,6-11,21H2,1-3H3,(H,22,25)(H,27,28)/p-1
InChIKeyWKQVNJIZXYESQF-UHFFFAOYSA-M
XLogP1.47
TPSA128.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 4-{[(4-methylphenyl)formohydrazido]carbonyl}piperidine-1-carboxylate
CID 24789602
Tert-butyl 4-{[(3-methylphenyl)formohydrazido]carbonyl}piperidine-1-carboxylate
CID 24789611
Ethyl 4-{2-[(3-fluorophenyl)formohydrazido]-2-oxoacetyl}piperazine-1-carboxylate
CID 17365641
Tert-butyl 4-[(4-fluorobenzoyl)amino]piperazine-1-carboxylate
CID 22718249
4-{N'-[2-(4-fluoro-phenyl)-acetyl]-N'-methyl-hydrazino}-piperidine-1-carboxylic acid tert-butyl ester
CID 60061135
N'-[1-(4-fluoro-benzoyl)-(S)-piperidine-3-carbonyl]-hydrazinecarboxylic acid-tert-butyl ester
CID 66618300
N'-[1-(4-Fluoro-benzoyl)-piperidine-3-carbonyl]-hydrazinecarboxylic acid tert-butyl ester
CID 66618470
2-[2-[2-(2-Fluorobenzoyl)hydrazinyl]-2-oxoethyl]piperidine-1-carboxylic acid
CID 67157482
2-[2-[2-(2,5-Difluorobenzoyl)hydrazinyl]-2-oxoethyl]piperidine-1-carboxylic acid
CID 67157887
2-[2-[2-(2,3-Difluorobenzoyl)hydrazinyl]-2-oxoethyl]piperidine-1-carboxylic acid
CID 67158559
tert-butyl N-amino-N-[(3S)-1-(4-fluorobenzoyl)piperidine-3-carbonyl]carbamate
CID 69140504
tert-butyl N-amino-N-[1-(4-fluorobenzoyl)piperidine-3-carbonyl]carbamate
CID 69551408

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-fluoro-4-(hydrazinecarbonyl)phenyl]ethyl-sulfinatoamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine?
The IUPAC name of 4-[2-[2-fluoro-4-(hydrazinecarbonyl)phenyl]ethyl-sulfinatoamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine (CID 126507060) is 4-[2-[2-fluoro-4-(hydrazinecarbonyl)phenyl]ethyl-sulfinatoamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine.
What is the SMILES notation for 4-[2-[2-fluoro-4-(hydrazinecarbonyl)phenyl]ethyl-sulfinatoamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine?
The canonical SMILES for 4-[2-[2-fluoro-4-(hydrazinecarbonyl)phenyl]ethyl-sulfinatoamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine is CC(C)(C)OC(=O)N1CCC(N(CCc2ccc(C(=O)NN)cc2F)S(=O)[O-])CC1.
What is the InChIKey of 4-[2-[2-fluoro-4-(hydrazinecarbonyl)phenyl]ethyl-sulfinatoamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine?
The InChIKey is WKQVNJIZXYESQF-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H29FN4O5S/c1-19(2,3)29-18(26)23-9-7-15(8-10-23)24(30(27)28)11-6-13-4-5-14(12-16(13)20)17(25)22-21/h4-5,12,15H,6-11,21H2,1-3H3,(H,22,25)(H,27,28)/p-1.
What are the key properties of 4-[2-[2-fluoro-4-(hydrazinecarbonyl)phenyl]ethyl-sulfinatoamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine?
4-[2-[2-fluoro-4-(hydrazinecarbonyl)phenyl]ethyl-sulfinatoamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine has a molecular weight of 443.52 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-fluoro-4-(hydrazinecarbonyl)phenyl]ethyl-sulfinatoamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine is sourced from PubChem (CID 126507060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).