benzyl N-[(2R,3R)-1-[(2Z)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]carbamate

C19H20FN3O4 — CID 8022971

IUPACbenzyl N-[(2R,3R)-1-[(2Z)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]carbamate
SMILESC[C@@H](O)[C@@H](NC(=O)OCc1ccccc1)C(=O)N/N=C\c1ccc(F)cc1
InChIInChI=1S/C19H20FN3O4/c1-13(24)17(22-19(26)27-12-15-5-3-2-4-6-15)18(25)23-21-11-14-7-9-16(20)10-8-14/h2-11,13,17,24H,12H2,1H3,(H,22,26)(H,23,25)/b21-11-/t13-,17-/m1/s1
InChIKeyUKRITCXKHZUBSA-IQLVASAKSA-N
MW373.38 g/mol
LogP1.95
Rot. Bonds7

About benzyl N-[(2R,3R)-1-[(2Z)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]carbamate

benzyl N-[(2R,3R)-1-[(2Z)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]carbamate (PubChem CID 8022971) has the molecular formula C19H20FN3O4 and a molecular weight of 373.38 g/mol. Its IUPAC name is benzyl N-[(2R,3R)-1-[(2Z)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R,3R)-1-[(2Z)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]carbamate
PubChem CID8022971
Molecular FormulaC19H20FN3O4
Molecular Weight373.38 g/mol
Exact Mass373.14
IUPAC Namebenzyl N-[(2R,3R)-1-[(2Z)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]carbamate
SMILESC[C@@H](O)[C@@H](NC(=O)OCc1ccccc1)C(=O)N/N=C\c1ccc(F)cc1
InChIInChI=1S/C19H20FN3O4/c1-13(24)17(22-19(26)27-12-15-5-3-2-4-6-15)18(25)23-21-11-14-7-9-16(20)10-8-14/h2-11,13,17,24H,12H2,1H3,(H,22,26)(H,23,25)/b21-11-/t13-,17-/m1/s1
InChIKeyUKRITCXKHZUBSA-IQLVASAKSA-N
XLogP1.95
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 132598880
benzyl N-[3-hydroxy-1-oxo-1-(3-oxopropylamino)butan-2-yl]carbamate
CID 20759879
(4-fluorophenyl) (2R,3S)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 101057375
tert-butyl (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate
CID 54562701
(2R)-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-phenoxypropanamide
CID 7275620
benzyl (2S)-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoate
CID 92643262
methyl 2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate
CID 13372687
[2-(4-fluorophenyl)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 7923583
benzyl N-[(Z)-(4-methoxyphenyl)methylideneamino]carbamate
CID 6091794
benzyl (2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate
CID 11827004
benzyl N-[(2R)-1-[(2Z)-2-benzylidenehydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 126000547
benzyl N-[(2S)-1-[(2Z)-2-benzylidenehydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 126000546

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R,3R)-1-[(2Z)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R,3R)-1-[(2Z)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]carbamate (CID 8022971) is benzyl N-[(2R,3R)-1-[(2Z)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R,3R)-1-[(2Z)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R,3R)-1-[(2Z)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]carbamate is C[C@@H](O)[C@@H](NC(=O)OCc1ccccc1)C(=O)N/N=C\c1ccc(F)cc1.
What is the InChIKey of benzyl N-[(2R,3R)-1-[(2Z)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]carbamate?
The InChIKey is UKRITCXKHZUBSA-IQLVASAKSA-N. The full InChI is InChI=1S/C19H20FN3O4/c1-13(24)17(22-19(26)27-12-15-5-3-2-4-6-15)18(25)23-21-11-14-7-9-16(20)10-8-14/h2-11,13,17,24H,12H2,1H3,(H,22,26)(H,23,25)/b21-11-/t13-,17-/m1/s1.
What are the key properties of benzyl N-[(2R,3R)-1-[(2Z)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]carbamate?
benzyl N-[(2R,3R)-1-[(2Z)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]carbamate has a molecular weight of 373.38 g/mol, XLogP of 1.95, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R,3R)-1-[(2Z)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 8022971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).