(3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxo-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrolidine-3-carboxamide

C23H25N3O4 — CID 36762289

IUPAC(3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxo-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrolidine-3-carboxamide
SMILESCC[C@H](C)c1ccccc1N1C[C@H](C(=O)Nc2ccc3c(c2)NC(=O)CO3)CC1=O
InChIInChI=1S/C23H25N3O4/c1-3-14(2)17-6-4-5-7-19(17)26-12-15(10-22(26)28)23(29)24-16-8-9-20-18(11-16)25-21(27)13-30-20/h4-9,11,14-15H,3,10,12-13H2,1-2H3,(H,24,29)(H,25,27)/t14-,15+/m0/s1
InChIKeyVVKCADGVQZNPOP-LSDHHAIUSA-N
MW407.47 g/mol
LogP3.52
Rot. Bonds5

About (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxo-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrolidine-3-carboxamide

(3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxo-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrolidine-3-carboxamide (PubChem CID 36762289) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxo-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxo-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrolidine-3-carboxamide
PubChem CID36762289
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name(3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxo-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrolidine-3-carboxamide
SMILESCC[C@H](C)c1ccccc1N1C[C@H](C(=O)Nc2ccc3c(c2)NC(=O)CO3)CC1=O
InChIInChI=1S/C23H25N3O4/c1-3-14(2)17-6-4-5-7-19(17)26-12-15(10-22(26)28)23(29)24-16-8-9-20-18(11-16)25-21(27)13-30-20/h4-9,11,14-15H,3,10,12-13H2,1-2H3,(H,24,29)(H,25,27)/t14-,15+/m0/s1
InChIKeyVVKCADGVQZNPOP-LSDHHAIUSA-N
XLogP3.52
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxo-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxo-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrolidine-3-carboxamide (CID 36762289) is (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxo-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxo-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxo-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrolidine-3-carboxamide is CC[C@H](C)c1ccccc1N1C[C@H](C(=O)Nc2ccc3c(c2)NC(=O)CO3)CC1=O.
What is the InChIKey of (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxo-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrolidine-3-carboxamide?
The InChIKey is VVKCADGVQZNPOP-LSDHHAIUSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-3-14(2)17-6-4-5-7-19(17)26-12-15(10-22(26)28)23(29)24-16-8-9-20-18(11-16)25-21(27)13-30-20/h4-9,11,14-15H,3,10,12-13H2,1-2H3,(H,24,29)(H,25,27)/t14-,15+/m0/s1.
What are the key properties of (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxo-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrolidine-3-carboxamide?
(3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxo-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrolidine-3-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxo-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 36762289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).