tert-butyl N-[2-(2-anilino-2-oxoacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]carbamate

C21H29N3O4 — CID 75477105

IUPACtert-butyl N-[2-(2-anilino-2-oxoacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCC2CN(C(=O)C(=O)Nc3ccccc3)CC21
InChIInChI=1S/C21H29N3O4/c1-21(2,3)28-20(27)23-17-11-7-8-14-12-24(13-16(14)17)19(26)18(25)22-15-9-5-4-6-10-15/h4-6,9-10,14,16-17H,7-8,11-13H2,1-3H3,(H,22,25)(H,23,27)
InChIKeyDIHVVYGVJHFMOP-UHFFFAOYSA-N
MW387.48 g/mol
LogP2.78
Rot. Bonds2

About tert-butyl N-[2-(2-anilino-2-oxoacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]carbamate

tert-butyl N-[2-(2-anilino-2-oxoacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]carbamate (PubChem CID 75477105) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is tert-butyl N-[2-(2-anilino-2-oxoacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-anilino-2-oxoacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]carbamate
PubChem CID75477105
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Nametert-butyl N-[2-(2-anilino-2-oxoacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCC2CN(C(=O)C(=O)Nc3ccccc3)CC21
InChIInChI=1S/C21H29N3O4/c1-21(2,3)28-20(27)23-17-11-7-8-14-12-24(13-16(14)17)19(26)18(25)22-15-9-5-4-6-10-15/h4-6,9-10,14,16-17H,7-8,11-13H2,1-3H3,(H,22,25)(H,23,27)
InChIKeyDIHVVYGVJHFMOP-UHFFFAOYSA-N
XLogP2.78
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate;tert-butyl N-[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate
CID 78358060
tert-butyl N-[1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamate
CID 110874414
tert-butyl N-[(3R,4R)-1-benzyl-4-cyclopropylpyrrolidin-3-yl]carbamate
CID 102069021
tert-butyl N-[(3aS,4R,6aS)-2-(furan-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate
CID 100899117
tert-butyl N-[4-[[2-(4-benzylpiperidin-1-yl)-2-oxoacetyl]amino]phenyl]carbamate
CID 69100254
tert-butyl N-[(1S,2R)-2-(phenylsulfanylmethyl)cyclopentyl]carbamate
CID 11001308
tert-butyl N-[(3R,3aR,6aR)-1-benzyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]carbamate
CID 139740906
tert-butyl N-[(3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 11784143
tert-butyl N-[(7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]carbamate
CID 22871748
tert-butyl N-[(1S)-2-hydroxycyclopentyl]carbamate
CID 58845331
tert-butyl N-[(1S,2R)-2-hydroxycyclopentyl]carbamate
CID 51416200
tert-butyl N-[(1S,2S)-2-phenylmethoxycyclopentyl]carbamate
CID 58216148

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-anilino-2-oxoacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[2-(2-anilino-2-oxoacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]carbamate (CID 75477105) is tert-butyl N-[2-(2-anilino-2-oxoacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2-anilino-2-oxoacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2-anilino-2-oxoacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCCC2CN(C(=O)C(=O)Nc3ccccc3)CC21.
What is the InChIKey of tert-butyl N-[2-(2-anilino-2-oxoacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]carbamate?
The InChIKey is DIHVVYGVJHFMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-21(2,3)28-20(27)23-17-11-7-8-14-12-24(13-16(14)17)19(26)18(25)22-15-9-5-4-6-10-15/h4-6,9-10,14,16-17H,7-8,11-13H2,1-3H3,(H,22,25)(H,23,27).
What are the key properties of tert-butyl N-[2-(2-anilino-2-oxoacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]carbamate?
tert-butyl N-[2-(2-anilino-2-oxoacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]carbamate has a molecular weight of 387.48 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2-anilino-2-oxoacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]carbamate is sourced from PubChem (CID 75477105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).