tert-butyl (4S,5R)-4-[[5-chloro-2-fluoro-4-(hydrazinecarbonyl)phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

C19H27ClFN3O5 — CID 59504214

IUPACtert-butyl (4S,5R)-4-[[5-chloro-2-fluoro-4-(hydrazinecarbonyl)phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESC[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1COc1cc(Cl)c(C(=O)NN)cc1F
InChIInChI=1S/C19H27ClFN3O5/c1-10-14(24(19(5,6)28-10)17(26)29-18(2,3)4)9-27-15-8-12(20)11(7-13(15)21)16(25)23-22/h7-8,10,14H,9,22H2,1-6H3,(H,23,25)/t10-,14+/m1/s1
InChIKeyDKKFGPHPXYRVJH-YGRLFVJLSA-N
MW431.89 g/mol
LogP3.22
Rot. Bonds4

About tert-butyl (4S,5R)-4-[[5-chloro-2-fluoro-4-(hydrazinecarbonyl)phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5R)-4-[[5-chloro-2-fluoro-4-(hydrazinecarbonyl)phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 59504214) has the molecular formula C19H27ClFN3O5 and a molecular weight of 431.89 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-[[5-chloro-2-fluoro-4-(hydrazinecarbonyl)phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-4-[[5-chloro-2-fluoro-4-(hydrazinecarbonyl)phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID59504214
Molecular FormulaC19H27ClFN3O5
Molecular Weight431.89 g/mol
Exact Mass431.16
IUPAC Nametert-butyl (4S,5R)-4-[[5-chloro-2-fluoro-4-(hydrazinecarbonyl)phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESC[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1COc1cc(Cl)c(C(=O)NN)cc1F
InChIInChI=1S/C19H27ClFN3O5/c1-10-14(24(19(5,6)28-10)17(26)29-18(2,3)4)9-27-15-8-12(20)11(7-13(15)21)16(25)23-22/h7-8,10,14H,9,22H2,1-6H3,(H,23,25)/t10-,14+/m1/s1
InChIKeyDKKFGPHPXYRVJH-YGRLFVJLSA-N
XLogP3.22
TPSA103.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.89
LogP ≤ 53.22
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'}

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Related Compounds

tert-butyl (4R,5S)-4-[[5-chloro-2-fluoro-4-(hydrazinecarbonyl)phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 70842066
tert-butyl (4R,5S)-4-[[5-chloro-4-[[(3-cyano-4-ethoxybenzoyl)amino]carbamoyl]-2-fluorophenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 70843885
tert-butyl (4S,5S)-4-[[5-chloro-2-fluoro-4-[5-[2-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 67544288
tert-butyl (4R)-4-[[5-chloro-4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 67546072
tert-butyl (4S,5S)-4-[[(3-chloro-5-cyano-2-pyridinyl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 95772396
tert-butyl (4S,5R)-4-[[2,6-dichloro-4-[[[2-methyl-6-(propan-2-ylamino)pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 145226062
tert-butyl 2,2,5-trimethyl-4-[[(N'-methylcarbamimidoyl)amino]methyl]-1,3-oxazolidine-3-carboxylate
CID 111466046
tert-butyl 4-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 166345183
tert-butyl (4R,5S)-4-[[(5-bromopyrimidin-2-yl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 97022565
tert-butyl (4R,5S)-2,2,5-trimethyl-4-[(propan-2-ylcarbamoylamino)methyl]-1,3-oxazolidine-3-carboxylate
CID 96538264
tert-butyl (4R,5R)-2,2,5-trimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate
CID 156678841
tert-butyl (4S)-4-[[5-chloro-4-[5-(3,5-dibromophenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 67546012

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-4-[[5-chloro-2-fluoro-4-(hydrazinecarbonyl)phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-4-[[5-chloro-2-fluoro-4-(hydrazinecarbonyl)phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (CID 59504214) is tert-butyl (4S,5R)-4-[[5-chloro-2-fluoro-4-(hydrazinecarbonyl)phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-4-[[5-chloro-2-fluoro-4-(hydrazinecarbonyl)phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-4-[[5-chloro-2-fluoro-4-(hydrazinecarbonyl)phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is C[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1COc1cc(Cl)c(C(=O)NN)cc1F.
What is the InChIKey of tert-butyl (4S,5R)-4-[[5-chloro-2-fluoro-4-(hydrazinecarbonyl)phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is DKKFGPHPXYRVJH-YGRLFVJLSA-N. The full InChI is InChI=1S/C19H27ClFN3O5/c1-10-14(24(19(5,6)28-10)17(26)29-18(2,3)4)9-27-15-8-12(20)11(7-13(15)21)16(25)23-22/h7-8,10,14H,9,22H2,1-6H3,(H,23,25)/t10-,14+/m1/s1.
What are the key properties of tert-butyl (4S,5R)-4-[[5-chloro-2-fluoro-4-(hydrazinecarbonyl)phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5R)-4-[[5-chloro-2-fluoro-4-(hydrazinecarbonyl)phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 431.89 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-4-[[5-chloro-2-fluoro-4-(hydrazinecarbonyl)phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 59504214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).