benzyl N-[(2R)-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamate

C20H22N2O4 — CID 139406680

IUPACbenzyl N-[(2R)-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamate
SMILESCC([C@@H](C)NC(=O)OCc1ccccc1)N1C(=O)c2ccccc2C1O
InChIInChI=1S/C20H22N2O4/c1-13(21-20(25)26-12-15-8-4-3-5-9-15)14(2)22-18(23)16-10-6-7-11-17(16)19(22)24/h3-11,13-14,18,23H,12H2,1-2H3,(H,21,25)/t13-,14?,18?/m1/s1
InChIKeyMSEJVHHNQORECQ-WRSVWVKZSA-N
MW354.41 g/mol
LogP2.84
Rot. Bonds5

About benzyl N-[(2R)-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamate

benzyl N-[(2R)-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamate (PubChem CID 139406680) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is benzyl N-[(2R)-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamate
PubChem CID139406680
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Namebenzyl N-[(2R)-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamate
SMILESCC([C@@H](C)NC(=O)OCc1ccccc1)N1C(=O)c2ccccc2C1O
InChIInChI=1S/C20H22N2O4/c1-13(21-20(25)26-12-15-8-4-3-5-9-15)14(2)22-18(23)16-10-6-7-11-17(16)19(22)24/h3-11,13-14,18,23H,12H2,1-2H3,(H,21,25)/t13-,14?,18?/m1/s1
InChIKeyMSEJVHHNQORECQ-WRSVWVKZSA-N
XLogP2.84
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
triphenyl-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]phosphanium
CID 57338291
benzyl N-[1-[(1,3-dioxoisoindol-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 11199431
benzyl N-(1,1-dicyclopropylpropan-2-yl)carbamate
CID 169081481
methyl (2R,3S)-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate
CID 56634953
benzyl N-[2-(1,3-dioxoisoindol-2-yl)-1-(phenylmethoxycarbonylamino)ethyl]carbamate
CID 134832239
benzyl N-(3-hydroxy-5-methylhexan-2-yl)carbamate
CID 20577893
benzyl 3-[1-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-2-methoxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 68795353
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
benzyl (2R)-2-(1,3-dioxoisoindol-2-yl)oxypropanoate
CID 10592122
acetyl chloride;2-(phenylmethoxycarbonylamino)propanoic acid
CID 71437616

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamate (CID 139406680) is benzyl N-[(2R)-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamate is CC([C@@H](C)NC(=O)OCc1ccccc1)N1C(=O)c2ccccc2C1O.
What is the InChIKey of benzyl N-[(2R)-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamate?
The InChIKey is MSEJVHHNQORECQ-WRSVWVKZSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-13(21-20(25)26-12-15-8-4-3-5-9-15)14(2)22-18(23)16-10-6-7-11-17(16)19(22)24/h3-11,13-14,18,23H,12H2,1-2H3,(H,21,25)/t13-,14?,18?/m1/s1.
What are the key properties of benzyl N-[(2R)-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamate?
benzyl N-[(2R)-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamate has a molecular weight of 354.41 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamate is sourced from PubChem (CID 139406680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).