2-methylpropyl N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propan-2-yl]carbamate

C22H23FN2O4 — CID 69007216

IUPAC2-methylpropyl N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propan-2-yl]carbamate
SMILESCC(C)COC(=O)N[C@@H](Cc1cccc(F)c1)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H23FN2O4/c1-14(2)13-29-22(28)24-17(11-15-6-5-7-16(23)10-15)12-25-20(26)18-8-3-4-9-19(18)21(25)27/h3-10,14,17H,11-13H2,1-2H3,(H,24,28)/t17-/m0/s1
InChIKeyOPGQPBJJXWHPTM-KRWDZBQOSA-N
MW398.43 g/mol
LogP3.42
Rot. Bonds7

About 2-methylpropyl N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propan-2-yl]carbamate

2-methylpropyl N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propan-2-yl]carbamate (PubChem CID 69007216) has the molecular formula C22H23FN2O4 and a molecular weight of 398.43 g/mol. Its IUPAC name is 2-methylpropyl N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propan-2-yl]carbamate
PubChem CID69007216
Molecular FormulaC22H23FN2O4
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name2-methylpropyl N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propan-2-yl]carbamate
SMILESCC(C)COC(=O)N[C@@H](Cc1cccc(F)c1)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H23FN2O4/c1-14(2)13-29-22(28)24-17(11-15-6-5-7-16(23)10-15)12-25-20(26)18-8-3-4-9-19(18)21(25)27/h3-10,14,17H,11-13H2,1-2H3,(H,24,28)/t17-/m0/s1
InChIKeyOPGQPBJJXWHPTM-KRWDZBQOSA-N
XLogP3.42
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.42
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-[(2R)-1-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propan-2-yl]carbamate
CID 69164075
N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propan-2-yl]-2-(2-methylpyrazol-3-yl)-1,3-thiazole-5-carboxamide
CID 58226869
[1-(4-carbamoyl-3-fluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamic acid
CID 174189079
2-methylpropyl N-[(2R)-1-hydroxy-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 144792682
2-(4-chloro-1-methylpyrazol-5-yl)-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propan-2-yl]-1,3-thiazole-4-carboxamide
CID 66766455
1-[(3-fluorophenyl)methyl]-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872736
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-fluorophenyl)butanoate
CID 7010392
2-[(2S)-2-amino-3-(3-fluorophenyl)propyl]-3-methylideneisoindol-1-one
CID 145417908
2-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propanoic acid
CID 175668475
2-methylpropyl N-(3-fluorophenyl)carbamate
CID 15908281
benzyl N-[2-(1,3-dioxoisoindol-2-yl)-1-(phenylmethoxycarbonylamino)ethyl]carbamate
CID 134832239
benzyl N-[4-cyano-1-(1,3-dioxoisoindol-2-yl)butan-2-yl]carbamate
CID 118398283

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propan-2-yl]carbamate?
The IUPAC name of 2-methylpropyl N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propan-2-yl]carbamate (CID 69007216) is 2-methylpropyl N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propan-2-yl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propan-2-yl]carbamate?
The canonical SMILES for 2-methylpropyl N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propan-2-yl]carbamate is CC(C)COC(=O)N[C@@H](Cc1cccc(F)c1)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-methylpropyl N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propan-2-yl]carbamate?
The InChIKey is OPGQPBJJXWHPTM-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23FN2O4/c1-14(2)13-29-22(28)24-17(11-15-6-5-7-16(23)10-15)12-25-20(26)18-8-3-4-9-19(18)21(25)27/h3-10,14,17H,11-13H2,1-2H3,(H,24,28)/t17-/m0/s1.
What are the key properties of 2-methylpropyl N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propan-2-yl]carbamate?
2-methylpropyl N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propan-2-yl]carbamate has a molecular weight of 398.43 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propan-2-yl]carbamate is sourced from PubChem (CID 69007216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).