(2S)-1-[(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dihydro-3,1-benzoxazin-1-yl]-2-methylpentan-1-one

C19H27NO4 — CID 10616655

IUPAC(2S)-1-[(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dihydro-3,1-benzoxazin-1-yl]-2-methylpentan-1-one
SMILESCCC[C@H](C)C(=O)N1c2ccccc2CO[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C19H27NO4/c1-5-8-13(2)17(21)20-15-10-7-6-9-14(15)11-22-18(20)16-12-23-19(3,4)24-16/h6-7,9-10,13,16,18H,5,8,11-12H2,1-4H3/t13-,16+,18+/m0/s1
InChIKeyWFJOLWZVMDIDCW-FDQGKXFDSA-N
MW333.43 g/mol
LogP3.46
Rot. Bonds4

About (2S)-1-[(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dihydro-3,1-benzoxazin-1-yl]-2-methylpentan-1-one

(2S)-1-[(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dihydro-3,1-benzoxazin-1-yl]-2-methylpentan-1-one (PubChem CID 10616655) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dihydro-3,1-benzoxazin-1-yl]-2-methylpentan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dihydro-3,1-benzoxazin-1-yl]-2-methylpentan-1-one
PubChem CID10616655
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name(2S)-1-[(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dihydro-3,1-benzoxazin-1-yl]-2-methylpentan-1-one
SMILESCCC[C@H](C)C(=O)N1c2ccccc2CO[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C19H27NO4/c1-5-8-13(2)17(21)20-15-10-7-6-9-14(15)11-22-18(20)16-12-23-19(3,4)24-16/h6-7,9-10,13,16,18H,5,8,11-12H2,1-4H3/t13-,16+,18+/m0/s1
InChIKeyWFJOLWZVMDIDCW-FDQGKXFDSA-N
XLogP3.46
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dihydro-3,1-benzoxazin-1-yl]-2-methylpentan-1-one with MolForge

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Launch Full Analysis

Related Compounds

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1-propanoyl-2,4-dihydro-3,1-benzoxazine-2-carbaldehyde
CID 174583279
(2S)-1-[(2R)-5-ethoxy-2-methyl-5-oxopentanoyl]-2,3-dihydroindole-2-carboxylic acid
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CID 101435620
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1-(2-aminopentanoyl)-2,3-dihydroindole-2-carboxylic acid
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(2S)-1-[(2R)-2-aminopentanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 103870802
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CID 78782075
1-(4-benzylpiperazin-4-ium-1-yl)-2-methylpentan-1-one
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1-[1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpentan-1-one
CID 46095595
(2S)-1-[(2R,4R)-4-carboxy-2-methylpentanoyl]-2,3-dihydroindole-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dihydro-3,1-benzoxazin-1-yl]-2-methylpentan-1-one?
The IUPAC name of (2S)-1-[(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dihydro-3,1-benzoxazin-1-yl]-2-methylpentan-1-one (CID 10616655) is (2S)-1-[(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dihydro-3,1-benzoxazin-1-yl]-2-methylpentan-1-one.
What is the SMILES notation for (2S)-1-[(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dihydro-3,1-benzoxazin-1-yl]-2-methylpentan-1-one?
The canonical SMILES for (2S)-1-[(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dihydro-3,1-benzoxazin-1-yl]-2-methylpentan-1-one is CCC[C@H](C)C(=O)N1c2ccccc2CO[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of (2S)-1-[(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dihydro-3,1-benzoxazin-1-yl]-2-methylpentan-1-one?
The InChIKey is WFJOLWZVMDIDCW-FDQGKXFDSA-N. The full InChI is InChI=1S/C19H27NO4/c1-5-8-13(2)17(21)20-15-10-7-6-9-14(15)11-22-18(20)16-12-23-19(3,4)24-16/h6-7,9-10,13,16,18H,5,8,11-12H2,1-4H3/t13-,16+,18+/m0/s1.
What are the key properties of (2S)-1-[(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dihydro-3,1-benzoxazin-1-yl]-2-methylpentan-1-one?
(2S)-1-[(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dihydro-3,1-benzoxazin-1-yl]-2-methylpentan-1-one has a molecular weight of 333.43 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dihydro-3,1-benzoxazin-1-yl]-2-methylpentan-1-one is sourced from PubChem (CID 10616655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).