benzyl N-[(3aR,4S,7aR)-6-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]carbamate

C17H18N2O4 — CID 122212057

IUPACbenzyl N-[(3aR,4S,7aR)-6-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]carbamate
SMILESCC1=C[C@H](NC(=O)OCc2ccccc2)[C@@H]2C(=O)NC(=O)[C@@H]2C1
InChIInChI=1S/C17H18N2O4/c1-10-7-12-14(16(21)19-15(12)20)13(8-10)18-17(22)23-9-11-5-3-2-4-6-11/h2-6,8,12-14H,7,9H2,1H3,(H,18,22)(H,19,20,21)/t12-,13+,14-/m1/s1
InChIKeyZEWALMOZANDJEW-HZSPNIEDSA-N
MW314.34 g/mol
LogP1.52
Rot. Bonds3

About benzyl N-[(3aR,4S,7aR)-6-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]carbamate

benzyl N-[(3aR,4S,7aR)-6-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]carbamate (PubChem CID 122212057) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is benzyl N-[(3aR,4S,7aR)-6-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3aR,4S,7aR)-6-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]carbamate
PubChem CID122212057
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Namebenzyl N-[(3aR,4S,7aR)-6-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]carbamate
SMILESCC1=C[C@H](NC(=O)OCc2ccccc2)[C@@H]2C(=O)NC(=O)[C@@H]2C1
InChIInChI=1S/C17H18N2O4/c1-10-7-12-14(16(21)19-15(12)20)13(8-10)18-17(22)23-9-11-5-3-2-4-6-11/h2-6,8,12-14H,7,9H2,1H3,(H,18,22)(H,19,20,21)/t12-,13+,14-/m1/s1
InChIKeyZEWALMOZANDJEW-HZSPNIEDSA-N
XLogP1.52
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2,6-dioxo-5-(phenylmethoxycarbonylamino)piperidin-3-yl] acetate
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CID 70415779
benzyl N-(2,5-dioxo-3,4-dihydro-1H-1-benzazepin-3-yl)carbamate
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benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
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benzyl N-[(2R,3R)-2-acetyl-4-oxoazetidin-3-yl]carbamate
CID 54247862
benzyl N-(2-acetyl-4-oxoazetidin-3-yl)carbamate
CID 54247861
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
benzyl N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamate;hydrochloride
CID 153383254
benzyl N-[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]carbamate
CID 163242520
benzyl N-(5-ethyl-9-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate
CID 135503838
benzyl N-(4-amino-4-methylcyclohexyl)carbamate
CID 168763188

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3aR,4S,7aR)-6-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]carbamate?
The IUPAC name of benzyl N-[(3aR,4S,7aR)-6-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]carbamate (CID 122212057) is benzyl N-[(3aR,4S,7aR)-6-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]carbamate.
What is the SMILES notation for benzyl N-[(3aR,4S,7aR)-6-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]carbamate?
The canonical SMILES for benzyl N-[(3aR,4S,7aR)-6-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]carbamate is CC1=C[C@H](NC(=O)OCc2ccccc2)[C@@H]2C(=O)NC(=O)[C@@H]2C1.
What is the InChIKey of benzyl N-[(3aR,4S,7aR)-6-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]carbamate?
The InChIKey is ZEWALMOZANDJEW-HZSPNIEDSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-10-7-12-14(16(21)19-15(12)20)13(8-10)18-17(22)23-9-11-5-3-2-4-6-11/h2-6,8,12-14H,7,9H2,1H3,(H,18,22)(H,19,20,21)/t12-,13+,14-/m1/s1.
What are the key properties of benzyl N-[(3aR,4S,7aR)-6-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]carbamate?
benzyl N-[(3aR,4S,7aR)-6-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]carbamate has a molecular weight of 314.34 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3aR,4S,7aR)-6-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]carbamate is sourced from PubChem (CID 122212057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).