benzyl N-[4-(2,6-difluoro-4-methoxyphenyl)-1-[2-(2-hydroxypropylamino)-2-oxoethyl]-2-oxopyrrolidin-3-yl]carbamate

C24H27F2N3O6 — CID 126643562

IUPACbenzyl N-[4-(2,6-difluoro-4-methoxyphenyl)-1-[2-(2-hydroxypropylamino)-2-oxoethyl]-2-oxopyrrolidin-3-yl]carbamate
SMILESCOc1cc(F)c(C2CN(CC(=O)NCC(C)O)C(=O)C2NC(=O)OCc2ccccc2)c(F)c1
InChIInChI=1S/C24H27F2N3O6/c1-14(30)10-27-20(31)12-29-11-17(21-18(25)8-16(34-2)9-19(21)26)22(23(29)32)28-24(33)35-13-15-6-4-3-5-7-15/h3-9,14,17,22,30H,10-13H2,1-2H3,(H,27,31)(H,28,33)
InChIKeyJNGVZZIRIQJFEU-UHFFFAOYSA-N
MW491.49 g/mol
LogP1.69
Rot. Bonds9

About benzyl N-[4-(2,6-difluoro-4-methoxyphenyl)-1-[2-(2-hydroxypropylamino)-2-oxoethyl]-2-oxopyrrolidin-3-yl]carbamate

benzyl N-[4-(2,6-difluoro-4-methoxyphenyl)-1-[2-(2-hydroxypropylamino)-2-oxoethyl]-2-oxopyrrolidin-3-yl]carbamate (PubChem CID 126643562) has the molecular formula C24H27F2N3O6 and a molecular weight of 491.49 g/mol. Its IUPAC name is benzyl N-[4-(2,6-difluoro-4-methoxyphenyl)-1-[2-(2-hydroxypropylamino)-2-oxoethyl]-2-oxopyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(2,6-difluoro-4-methoxyphenyl)-1-[2-(2-hydroxypropylamino)-2-oxoethyl]-2-oxopyrrolidin-3-yl]carbamate
PubChem CID126643562
Molecular FormulaC24H27F2N3O6
Molecular Weight491.49 g/mol
Exact Mass491.19
IUPAC Namebenzyl N-[4-(2,6-difluoro-4-methoxyphenyl)-1-[2-(2-hydroxypropylamino)-2-oxoethyl]-2-oxopyrrolidin-3-yl]carbamate
SMILESCOc1cc(F)c(C2CN(CC(=O)NCC(C)O)C(=O)C2NC(=O)OCc2ccccc2)c(F)c1
InChIInChI=1S/C24H27F2N3O6/c1-14(30)10-27-20(31)12-29-11-17(21-18(25)8-16(34-2)9-19(21)26)22(23(29)32)28-24(33)35-13-15-6-4-3-5-7-15/h3-9,14,17,22,30H,10-13H2,1-2H3,(H,27,31)(H,28,33)
InChIKeyJNGVZZIRIQJFEU-UHFFFAOYSA-N
XLogP1.69
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.49
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 3-(2,6-difluoro-4-methoxyphenyl)piperidine-4-carboxylate
CID 139466537
2-[2-oxo-3-(phenylmethoxycarbonylamino)azetidin-1-yl]acetic acid
CID 23213435
benzyl N-[(3R)-1-(2-fluoro-5-methoxybenzoyl)pyrrolidin-3-yl]carbamate
CID 122448838
(4-methoxyphenyl)methyl N-[(7R,8S)-7-(4-ethoxy-2,6-difluorophenyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,2,4]oxadiazin-8-yl]carbamate
CID 134532049
benzyl N-[1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]carbamate
CID 154897684
2-methoxycarbonyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
CID 21289885
benzyl N-[(3R,4S)-4-(aminomethyl)-1-ethyl-2-oxopiperidin-3-yl]carbamate
CID 59739755
methyl (2R)-3-methyl-2-[(3R,4R)-2-oxo-3-(phenylmethoxycarbonylamino)-4-phenylsulfanylazetidin-1-yl]butanoate
CID 11102279
benzyl N-(3-hydroxybutyl)carbamate
CID 54160471
benzyl N-[(2R,3S,4S,5R)-1,6-bis(3,5-dimethoxyphenyl)-3,4-dihydroxy-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 10676108
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702
benzyl N-[(3S)-1-amino-2-oxoazetidin-3-yl]carbamate
CID 13132707

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(2,6-difluoro-4-methoxyphenyl)-1-[2-(2-hydroxypropylamino)-2-oxoethyl]-2-oxopyrrolidin-3-yl]carbamate?
The IUPAC name of benzyl N-[4-(2,6-difluoro-4-methoxyphenyl)-1-[2-(2-hydroxypropylamino)-2-oxoethyl]-2-oxopyrrolidin-3-yl]carbamate (CID 126643562) is benzyl N-[4-(2,6-difluoro-4-methoxyphenyl)-1-[2-(2-hydroxypropylamino)-2-oxoethyl]-2-oxopyrrolidin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[4-(2,6-difluoro-4-methoxyphenyl)-1-[2-(2-hydroxypropylamino)-2-oxoethyl]-2-oxopyrrolidin-3-yl]carbamate?
The canonical SMILES for benzyl N-[4-(2,6-difluoro-4-methoxyphenyl)-1-[2-(2-hydroxypropylamino)-2-oxoethyl]-2-oxopyrrolidin-3-yl]carbamate is COc1cc(F)c(C2CN(CC(=O)NCC(C)O)C(=O)C2NC(=O)OCc2ccccc2)c(F)c1.
What is the InChIKey of benzyl N-[4-(2,6-difluoro-4-methoxyphenyl)-1-[2-(2-hydroxypropylamino)-2-oxoethyl]-2-oxopyrrolidin-3-yl]carbamate?
The InChIKey is JNGVZZIRIQJFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N3O6/c1-14(30)10-27-20(31)12-29-11-17(21-18(25)8-16(34-2)9-19(21)26)22(23(29)32)28-24(33)35-13-15-6-4-3-5-7-15/h3-9,14,17,22,30H,10-13H2,1-2H3,(H,27,31)(H,28,33).
What are the key properties of benzyl N-[4-(2,6-difluoro-4-methoxyphenyl)-1-[2-(2-hydroxypropylamino)-2-oxoethyl]-2-oxopyrrolidin-3-yl]carbamate?
benzyl N-[4-(2,6-difluoro-4-methoxyphenyl)-1-[2-(2-hydroxypropylamino)-2-oxoethyl]-2-oxopyrrolidin-3-yl]carbamate has a molecular weight of 491.49 g/mol, XLogP of 1.69, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(2,6-difluoro-4-methoxyphenyl)-1-[2-(2-hydroxypropylamino)-2-oxoethyl]-2-oxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 126643562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).