6-[(3S)-3-phenylpentanoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid

C19H21NO4 — CID 147982751

IUPAC6-[(3S)-3-phenylpentanoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid
SMILESCC[C@@H](CC(=O)c1cc(C(=O)O)c2n1CCOC2)c1ccccc1
InChIInChI=1S/C19H21NO4/c1-2-13(14-6-4-3-5-7-14)10-18(21)16-11-15(19(22)23)17-12-24-9-8-20(16)17/h3-7,11,13H,2,8-10,12H2,1H3,(H,22,23)/t13-/m0/s1
InChIKeyITNUAHHAAAYAQV-ZDUSSCGKSA-N
MW327.38 g/mol
LogP3.48
Rot. Bonds6

About 6-[(3S)-3-phenylpentanoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid

6-[(3S)-3-phenylpentanoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid (PubChem CID 147982751) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 6-[(3S)-3-phenylpentanoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid.

Molecular Properties

Compound Name6-[(3S)-3-phenylpentanoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid
PubChem CID147982751
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name6-[(3S)-3-phenylpentanoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid
SMILESCC[C@@H](CC(=O)c1cc(C(=O)O)c2n1CCOC2)c1ccccc1
InChIInChI=1S/C19H21NO4/c1-2-13(14-6-4-3-5-7-14)10-18(21)16-11-15(19(22)23)17-12-24-9-8-20(16)17/h3-7,11,13H,2,8-10,12H2,1H3,(H,22,23)/t13-/m0/s1
InChIKeyITNUAHHAAAYAQV-ZDUSSCGKSA-N
XLogP3.48
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[(3S)-3-phenylpentanoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid with MolForge

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Related Compounds

5-[(3S)-3-phenylpentanoyl]-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxylic acid
CID 158624142
N-[(1R)-1-phenylpropyl]-6-[(3S)-3-[3-(trifluoromethyl)phenyl]pentanoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide
CID 147342641
6-[(3R)-3-(6-methoxy-3-pyridinyl)pentanoyl]-N-[(1R)-1-phenylpropyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide
CID 134233406
6-[3-(1-ethyltetrazol-5-yl)butanoyl]-N-[(1R)-1-phenylpropyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide
CID 159587538
6-N-(cyclopropylmethyl)-6-N-methyl-8-N-(1-phenylpropyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide
CID 123845454
6-(2,2-dimethylpyrrolidine-1-carbonyl)-N-(1-phenylpropyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide
CID 123314351
6-[(2S)-2-ethylpyrrolidine-1-carbonyl]-N-[(1R)-1-phenylpropyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide
CID 71696451
6-N-(cyclopropylmethyl)-8-N-[(1R)-1-phenylethyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide
CID 134233399
(3R)-1,3-diphenylpentan-1-one
CID 11042799
N-[(2,4-difluorophenyl)methyl]-6-[(3S)-3-(6-methoxy-2-pyridinyl)pentanoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide
CID 160904623
6-[2-[hydroxy(phenyl)methyl]pyrrolidine-1-carbonyl]-N-(1-phenylpropyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide
CID 123923490
6-N-[1-(6-methoxy-2-pyridinyl)propyl]-8-N-[(1R)-1-phenylpropyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide
CID 126514686

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-phenylpentanoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid?
The IUPAC name of 6-[(3S)-3-phenylpentanoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid (CID 147982751) is 6-[(3S)-3-phenylpentanoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid.
What is the SMILES notation for 6-[(3S)-3-phenylpentanoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid?
The canonical SMILES for 6-[(3S)-3-phenylpentanoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid is CC[C@@H](CC(=O)c1cc(C(=O)O)c2n1CCOC2)c1ccccc1.
What is the InChIKey of 6-[(3S)-3-phenylpentanoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid?
The InChIKey is ITNUAHHAAAYAQV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21NO4/c1-2-13(14-6-4-3-5-7-14)10-18(21)16-11-15(19(22)23)17-12-24-9-8-20(16)17/h3-7,11,13H,2,8-10,12H2,1H3,(H,22,23)/t13-/m0/s1.
What are the key properties of 6-[(3S)-3-phenylpentanoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid?
6-[(3S)-3-phenylpentanoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-phenylpentanoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid is sourced from PubChem (CID 147982751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).