tert-butyl N-[2-(6-hydroxy-3-imino-1H-isoindol-2-yl)ethyl]carbamate

C15H21N3O3 — CID 137077437

IUPACtert-butyl N-[2-(6-hydroxy-3-imino-1H-isoindol-2-yl)ethyl]carbamate
SMILES[H]/N=C1/c2ccc(O)cc2CN1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H21N3O3/c1-15(2,3)21-14(20)17-6-7-18-9-10-8-11(19)4-5-12(10)13(18)16/h4-5,8,16,19H,6-7,9H2,1-3H3,(H,17,20)/b16-13-
InChIKeyKNOGREBBADZVRE-SSZFMOIBSA-N
MW291.35 g/mol
LogP2.06
Rot. Bonds3

About tert-butyl N-[2-(6-hydroxy-3-imino-1H-isoindol-2-yl)ethyl]carbamate

tert-butyl N-[2-(6-hydroxy-3-imino-1H-isoindol-2-yl)ethyl]carbamate (PubChem CID 137077437) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is tert-butyl N-[2-(6-hydroxy-3-imino-1H-isoindol-2-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(6-hydroxy-3-imino-1H-isoindol-2-yl)ethyl]carbamate
PubChem CID137077437
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Nametert-butyl N-[2-(6-hydroxy-3-imino-1H-isoindol-2-yl)ethyl]carbamate
SMILES[H]/N=C1/c2ccc(O)cc2CN1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H21N3O3/c1-15(2,3)21-14(20)17-6-7-18-9-10-8-11(19)4-5-12(10)13(18)16/h4-5,8,16,19H,6-7,9H2,1-3H3,(H,17,20)/b16-13-
InChIKeyKNOGREBBADZVRE-SSZFMOIBSA-N
XLogP2.06
TPSA85.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-[4-(2-fluoro-5-hydroxyphenyl)but-3-enyl]carbamate
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tert-butyl N-[2-(3-chloro-6-iminopyridazin-1-yl)-2-iminoethyl]carbamate
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tert-butyl N-[2-[4-(3-hydroxyphenyl)triazol-1-yl]ethyl]carbamate
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tert-butyl N-[(4-hydroxy-2-methylphenyl)methyl]carbamate
CID 136664415
tert-butyl 2-(6-hydroxy-3-oxo-1,4-dihydroisoquinolin-2-yl)acetate
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tert-butyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170490032

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(6-hydroxy-3-imino-1H-isoindol-2-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(6-hydroxy-3-imino-1H-isoindol-2-yl)ethyl]carbamate (CID 137077437) is tert-butyl N-[2-(6-hydroxy-3-imino-1H-isoindol-2-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(6-hydroxy-3-imino-1H-isoindol-2-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(6-hydroxy-3-imino-1H-isoindol-2-yl)ethyl]carbamate is [H]/N=C1/c2ccc(O)cc2CN1CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(6-hydroxy-3-imino-1H-isoindol-2-yl)ethyl]carbamate?
The InChIKey is KNOGREBBADZVRE-SSZFMOIBSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-15(2,3)21-14(20)17-6-7-18-9-10-8-11(19)4-5-12(10)13(18)16/h4-5,8,16,19H,6-7,9H2,1-3H3,(H,17,20)/b16-13-.
What are the key properties of tert-butyl N-[2-(6-hydroxy-3-imino-1H-isoindol-2-yl)ethyl]carbamate?
tert-butyl N-[2-(6-hydroxy-3-imino-1H-isoindol-2-yl)ethyl]carbamate has a molecular weight of 291.35 g/mol, XLogP of 2.06, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(6-hydroxy-3-imino-1H-isoindol-2-yl)ethyl]carbamate is sourced from PubChem (CID 137077437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).