2'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carboxylic acid

C17H18N2O3 — CID 67468392

IUPAC2'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carboxylic acid
SMILESCc1cc2n(c1)-c1ccccc1OC21CCN(C(=O)O)CC1
InChIInChI=1S/C17H18N2O3/c1-12-10-15-17(6-8-18(9-7-17)16(20)21)22-14-5-3-2-4-13(14)19(15)11-12/h2-5,10-11H,6-9H2,1H3,(H,20,21)
InChIKeyBGQZRNVOXWYWFX-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.15
Rot. Bonds

About 2'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carboxylic acid

2'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carboxylic acid (PubChem CID 67468392) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carboxylic acid.

Molecular Properties

Compound Name2'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carboxylic acid
PubChem CID67468392
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name2'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carboxylic acid
SMILESCc1cc2n(c1)-c1ccccc1OC21CCN(C(=O)O)CC1
InChIInChI=1S/C17H18N2O3/c1-12-10-15-17(6-8-18(9-7-17)16(20)21)22-14-5-3-2-4-13(14)19(15)11-12/h2-5,10-11H,6-9H2,1H3,(H,20,21)
InChIKeyBGQZRNVOXWYWFX-UHFFFAOYSA-N
XLogP3.15
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

phenyl(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone
CID 54670652
(3-methyl-4-propan-2-yloxyphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
CID 58551586
[4-(2-methoxyethoxy)-3-methylphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
CID 58550795
(4-methoxy-3-methylsulfonylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
CID 58551251
1-(3-chloro-4-methylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile
CID 58551447
(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3-methylphenyl)methanone
CID 148931457
[4-(2-ethoxyethoxy)-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
CID 58550957
(5-methyl-2-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone
CID 54671023
tert-butyl 1'-acetylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carboxylate
CID 58550974
2-[4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylphenoxy]-2-methylpropanoic acid
CID 58550921
[4-[(1R,2R)-2-hydroxycyclopentyl]oxy-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
CID 58550908
2-[(2S)-butan-2-yl]oxy-5-(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzonitrile
CID 58551593

Frequently Asked Questions

What is the IUPAC name of 2'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carboxylic acid?
The IUPAC name of 2'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carboxylic acid (CID 67468392) is 2'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carboxylic acid.
What is the SMILES notation for 2'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carboxylic acid?
The canonical SMILES for 2'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carboxylic acid is Cc1cc2n(c1)-c1ccccc1OC21CCN(C(=O)O)CC1.
What is the InChIKey of 2'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carboxylic acid?
The InChIKey is BGQZRNVOXWYWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-12-10-15-17(6-8-18(9-7-17)16(20)21)22-14-5-3-2-4-13(14)19(15)11-12/h2-5,10-11H,6-9H2,1H3,(H,20,21).
What are the key properties of 2'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carboxylic acid?
2'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carboxylic acid has a molecular weight of 298.34 g/mol, XLogP of 3.15, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carboxylic acid is sourced from PubChem (CID 67468392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).