tert-butyl N-[(2R)-1-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propan-2-yl]carbamate

C22H23FN2O4 — CID 69164075

IUPACtert-butyl N-[(2R)-1-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccc(F)cc1)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H23FN2O4/c1-22(2,3)29-21(28)24-16(12-14-8-10-15(23)11-9-14)13-25-19(26)17-6-4-5-7-18(17)20(25)27/h4-11,16H,12-13H2,1-3H3,(H,24,28)/t16-/m1/s1
InChIKeyVNMSOCKRQWBRSA-MRXNPFEDSA-N
MW398.43 g/mol
LogP3.56
Rot. Bonds5

About tert-butyl N-[(2R)-1-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propan-2-yl]carbamate

tert-butyl N-[(2R)-1-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propan-2-yl]carbamate (PubChem CID 69164075) has the molecular formula C22H23FN2O4 and a molecular weight of 398.43 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propan-2-yl]carbamate
PubChem CID69164075
Molecular FormulaC22H23FN2O4
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Nametert-butyl N-[(2R)-1-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccc(F)cc1)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H23FN2O4/c1-22(2,3)29-21(28)24-16(12-14-8-10-15(23)11-9-14)13-25-19(26)17-6-4-5-7-18(17)20(25)27/h4-11,16H,12-13H2,1-3H3,(H,24,28)/t16-/m1/s1
InChIKeyVNMSOCKRQWBRSA-MRXNPFEDSA-N
XLogP3.56
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-(1,3-dioxoisoindol-2-yl)-2-(methoxycarbonylamino)propyl]carbamate
CID 170234733
5-(4-fluorophenyl)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 154959396
tert-butyl N-[1-(1,3-dioxoisoindol-2-yl)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl]carbamate
CID 174995453
tert-butyl N-[1-(1,3-dioxoisoindol-2-yl)-3-[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-6-yl]propan-2-yl]carbamate
CID 174189073
tert-butyl N-[1-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-5-(dipropylamino)pentan-2-yl]carbamate
CID 66941388
2-methylpropyl N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propan-2-yl]carbamate
CID 69007216
benzyl N-[(2R)-1-(1,3-dioxoisoindol-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate
CID 71158518
tert-butyl N-[1-(1,3-dioxoisoindol-2-yl)-4-oxo-4-pyrrolidin-1-ylbutan-2-yl]carbamate;formonitrile
CID 142948949
tert-butyl N-[1-[4-(4-fluorobenzoyl)piperidin-1-yl]-3-phenylpropan-2-yl]carbamate
CID 68815866
tert-butyl N-[(2S)-2-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)ethyl]carbamate
CID 150385149
tert-butyl N-[(2R)-1-hydroxy-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 71511817
[(2S)-1-(4-bromophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamic acid
CID 68651874

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propan-2-yl]carbamate (CID 69164075) is tert-butyl N-[(2R)-1-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](Cc1ccc(F)cc1)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of tert-butyl N-[(2R)-1-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propan-2-yl]carbamate?
The InChIKey is VNMSOCKRQWBRSA-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H23FN2O4/c1-22(2,3)29-21(28)24-16(12-14-8-10-15(23)11-9-14)13-25-19(26)17-6-4-5-7-18(17)20(25)27/h4-11,16H,12-13H2,1-3H3,(H,24,28)/t16-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propan-2-yl]carbamate?
tert-butyl N-[(2R)-1-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propan-2-yl]carbamate has a molecular weight of 398.43 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propan-2-yl]carbamate is sourced from PubChem (CID 69164075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).