(2S)-1-acetyl-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylpyrrolidine-2-carboxamide

C19H27N3O3 — CID 94033106

IUPAC(2S)-1-acetyl-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylpyrrolidine-2-carboxamide
SMILESCCN1C[C@H](CN(C)C(=O)[C@@H]2CCCN2C(C)=O)Oc2ccccc21
InChIInChI=1S/C19H27N3O3/c1-4-21-13-15(25-18-10-6-5-8-16(18)21)12-20(3)19(24)17-9-7-11-22(17)14(2)23/h5-6,8,10,15,17H,4,7,9,11-13H2,1-3H3/t15-,17-/m0/s1
InChIKeyORLCANXFJGEVIM-RDJZCZTQSA-N
MW345.44 g/mol
LogP1.74
Rot. Bonds4

About (2S)-1-acetyl-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylpyrrolidine-2-carboxamide

(2S)-1-acetyl-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 94033106) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is (2S)-1-acetyl-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-acetyl-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylpyrrolidine-2-carboxamide
PubChem CID94033106
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name(2S)-1-acetyl-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylpyrrolidine-2-carboxamide
SMILESCCN1C[C@H](CN(C)C(=O)[C@@H]2CCCN2C(C)=O)Oc2ccccc21
InChIInChI=1S/C19H27N3O3/c1-4-21-13-15(25-18-10-6-5-8-16(18)21)12-20(3)19(24)17-9-7-11-22(17)14(2)23/h5-6,8,10,15,17H,4,7,9,11-13H2,1-3H3/t15-,17-/m0/s1
InChIKeyORLCANXFJGEVIM-RDJZCZTQSA-N
XLogP1.74
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-acetyl-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-acetyl-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylpyrrolidine-2-carboxamide (CID 94033106) is (2S)-1-acetyl-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-acetyl-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-acetyl-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylpyrrolidine-2-carboxamide is CCN1C[C@H](CN(C)C(=O)[C@@H]2CCCN2C(C)=O)Oc2ccccc21.
What is the InChIKey of (2S)-1-acetyl-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is ORLCANXFJGEVIM-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-4-21-13-15(25-18-10-6-5-8-16(18)21)12-20(3)19(24)17-9-7-11-22(17)14(2)23/h5-6,8,10,15,17H,4,7,9,11-13H2,1-3H3/t15-,17-/m0/s1.
What are the key properties of (2S)-1-acetyl-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylpyrrolidine-2-carboxamide?
(2S)-1-acetyl-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 345.44 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-acetyl-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 94033106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).