ethyl N-[(3aR,4R,7aR)-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl]carbamate

C11H18N2O2 — CID 67663995

IUPACethyl N-[(3aR,4R,7aR)-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl]carbamate
SMILESCCOC(=O)N[C@@H]1CC=C[C@H]2CNC[C@@H]21
InChIInChI=1S/C11H18N2O2/c1-2-15-11(14)13-10-5-3-4-8-6-12-7-9(8)10/h3-4,8-10,12H,2,5-7H2,1H3,(H,13,14)/t8-,9-,10+/m0/s1
InChIKeySFFNNTIOVURBBE-LPEHRKFASA-N
MW210.28 g/mol
LogP0.90
Rot. Bonds2

About ethyl N-[(3aR,4R,7aR)-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl]carbamate

ethyl N-[(3aR,4R,7aR)-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl]carbamate (PubChem CID 67663995) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is ethyl N-[(3aR,4R,7aR)-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(3aR,4R,7aR)-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl]carbamate
PubChem CID67663995
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Nameethyl N-[(3aR,4R,7aR)-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl]carbamate
SMILESCCOC(=O)N[C@@H]1CC=C[C@H]2CNC[C@@H]21
InChIInChI=1S/C11H18N2O2/c1-2-15-11(14)13-10-5-3-4-8-6-12-7-9(8)10/h3-4,8-10,12H,2,5-7H2,1H3,(H,13,14)/t8-,9-,10+/m0/s1
InChIKeySFFNNTIOVURBBE-LPEHRKFASA-N
XLogP0.90
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(3aR,4R,7aR)-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl]carbamate?
The IUPAC name of ethyl N-[(3aR,4R,7aR)-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl]carbamate (CID 67663995) is ethyl N-[(3aR,4R,7aR)-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl]carbamate.
What is the SMILES notation for ethyl N-[(3aR,4R,7aR)-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl]carbamate?
The canonical SMILES for ethyl N-[(3aR,4R,7aR)-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl]carbamate is CCOC(=O)N[C@@H]1CC=C[C@H]2CNC[C@@H]21.
What is the InChIKey of ethyl N-[(3aR,4R,7aR)-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl]carbamate?
The InChIKey is SFFNNTIOVURBBE-LPEHRKFASA-N. The full InChI is InChI=1S/C11H18N2O2/c1-2-15-11(14)13-10-5-3-4-8-6-12-7-9(8)10/h3-4,8-10,12H,2,5-7H2,1H3,(H,13,14)/t8-,9-,10+/m0/s1.
What are the key properties of ethyl N-[(3aR,4R,7aR)-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl]carbamate?
ethyl N-[(3aR,4R,7aR)-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl]carbamate has a molecular weight of 210.28 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(3aR,4R,7aR)-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl]carbamate is sourced from PubChem (CID 67663995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).