N-[(2S,3R)-2-tert-butyl-6-oxopiperidin-3-yl]-4-methoxy-1,3-dihydroisoindole-2-carboxamide

C19H27N3O3 — CID 132971702

IUPACN-[(2S,3R)-2-tert-butyl-6-oxopiperidin-3-yl]-4-methoxy-1,3-dihydroisoindole-2-carboxamide
SMILESCOc1cccc2c1CN(C(=O)N[C@@H]1CCC(=O)N[C@H]1C(C)(C)C)C2
InChIInChI=1S/C19H27N3O3/c1-19(2,3)17-14(8-9-16(23)21-17)20-18(24)22-10-12-6-5-7-15(25-4)13(12)11-22/h5-7,14,17H,8-11H2,1-4H3,(H,20,24)(H,21,23)/t14-,17-/m1/s1
InChIKeyHZGLFFRZKVUORC-RHSMWYFYSA-N
MW345.44 g/mol
LogP2.41
Rot. Bonds2

About N-[(2S,3R)-2-tert-butyl-6-oxopiperidin-3-yl]-4-methoxy-1,3-dihydroisoindole-2-carboxamide

N-[(2S,3R)-2-tert-butyl-6-oxopiperidin-3-yl]-4-methoxy-1,3-dihydroisoindole-2-carboxamide (PubChem CID 132971702) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is N-[(2S,3R)-2-tert-butyl-6-oxopiperidin-3-yl]-4-methoxy-1,3-dihydroisoindole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-2-tert-butyl-6-oxopiperidin-3-yl]-4-methoxy-1,3-dihydroisoindole-2-carboxamide
PubChem CID132971702
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC NameN-[(2S,3R)-2-tert-butyl-6-oxopiperidin-3-yl]-4-methoxy-1,3-dihydroisoindole-2-carboxamide
SMILESCOc1cccc2c1CN(C(=O)N[C@@H]1CCC(=O)N[C@H]1C(C)(C)C)C2
InChIInChI=1S/C19H27N3O3/c1-19(2,3)17-14(8-9-16(23)21-17)20-18(24)22-10-12-6-5-7-15(25-4)13(12)11-22/h5-7,14,17H,8-11H2,1-4H3,(H,20,24)(H,21,23)/t14-,17-/m1/s1
InChIKeyHZGLFFRZKVUORC-RHSMWYFYSA-N
XLogP2.41
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-2-tert-butyl-6-oxopiperidin-3-yl]-4-methoxy-1,3-dihydroisoindole-2-carboxamide?
The IUPAC name of N-[(2S,3R)-2-tert-butyl-6-oxopiperidin-3-yl]-4-methoxy-1,3-dihydroisoindole-2-carboxamide (CID 132971702) is N-[(2S,3R)-2-tert-butyl-6-oxopiperidin-3-yl]-4-methoxy-1,3-dihydroisoindole-2-carboxamide.
What is the SMILES notation for N-[(2S,3R)-2-tert-butyl-6-oxopiperidin-3-yl]-4-methoxy-1,3-dihydroisoindole-2-carboxamide?
The canonical SMILES for N-[(2S,3R)-2-tert-butyl-6-oxopiperidin-3-yl]-4-methoxy-1,3-dihydroisoindole-2-carboxamide is COc1cccc2c1CN(C(=O)N[C@@H]1CCC(=O)N[C@H]1C(C)(C)C)C2.
What is the InChIKey of N-[(2S,3R)-2-tert-butyl-6-oxopiperidin-3-yl]-4-methoxy-1,3-dihydroisoindole-2-carboxamide?
The InChIKey is HZGLFFRZKVUORC-RHSMWYFYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-19(2,3)17-14(8-9-16(23)21-17)20-18(24)22-10-12-6-5-7-15(25-4)13(12)11-22/h5-7,14,17H,8-11H2,1-4H3,(H,20,24)(H,21,23)/t14-,17-/m1/s1.
What are the key properties of N-[(2S,3R)-2-tert-butyl-6-oxopiperidin-3-yl]-4-methoxy-1,3-dihydroisoindole-2-carboxamide?
N-[(2S,3R)-2-tert-butyl-6-oxopiperidin-3-yl]-4-methoxy-1,3-dihydroisoindole-2-carboxamide has a molecular weight of 345.44 g/mol, XLogP of 2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-2-tert-butyl-6-oxopiperidin-3-yl]-4-methoxy-1,3-dihydroisoindole-2-carboxamide is sourced from PubChem (CID 132971702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).