(2S)-8-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one

C17H23N3O3 — CID 129470978

IUPAC(2S)-8-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESC[C@@H]1Oc2c(cccc2C(=O)N2C[C@@H](N(C)C)[C@@H](C)C2)NC1=O
InChIInChI=1S/C17H23N3O3/c1-10-8-20(9-14(10)19(3)4)17(22)12-6-5-7-13-15(12)23-11(2)16(21)18-13/h5-7,10-11,14H,8-9H2,1-4H3,(H,18,21)/t10-,11-,14+/m0/s1
InChIKeyYHVKIBNICNCMPC-COPLHBTASA-N
MW317.39 g/mol
LogP1.43
Rot. Bonds2

About (2S)-8-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one

(2S)-8-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 129470978) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is (2S)-8-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2S)-8-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID129470978
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name(2S)-8-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESC[C@@H]1Oc2c(cccc2C(=O)N2C[C@@H](N(C)C)[C@@H](C)C2)NC1=O
InChIInChI=1S/C17H23N3O3/c1-10-8-20(9-14(10)19(3)4)17(22)12-6-5-7-13-15(12)23-11(2)16(21)18-13/h5-7,10-11,14H,8-9H2,1-4H3,(H,18,21)/t10-,11-,14+/m0/s1
InChIKeyYHVKIBNICNCMPC-COPLHBTASA-N
XLogP1.43
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-8-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2S)-8-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one (CID 129470978) is (2S)-8-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2S)-8-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2S)-8-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one is C[C@@H]1Oc2c(cccc2C(=O)N2C[C@@H](N(C)C)[C@@H](C)C2)NC1=O.
What is the InChIKey of (2S)-8-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is YHVKIBNICNCMPC-COPLHBTASA-N. The full InChI is InChI=1S/C17H23N3O3/c1-10-8-20(9-14(10)19(3)4)17(22)12-6-5-7-13-15(12)23-11(2)16(21)18-13/h5-7,10-11,14H,8-9H2,1-4H3,(H,18,21)/t10-,11-,14+/m0/s1.
What are the key properties of (2S)-8-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one?
(2S)-8-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 317.39 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-8-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 129470978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).