(2S)-1-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)piperidine-2-carboxylic acid

C15H18N2O4 — CID 66264791

IUPAC(2S)-1-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1C(=O)C1CNc2ccccc2O1
InChIInChI=1S/C15H18N2O4/c18-14(17-8-4-3-6-11(17)15(19)20)13-9-16-10-5-1-2-7-12(10)21-13/h1-2,5,7,11,13,16H,3-4,6,8-9H2,(H,19,20)/t11-,13?/m0/s1
InChIKeyXVFVBZZMWCJMBP-AMGKYWFPSA-N
MW290.32 g/mol
LogP1.33
Rot. Bonds2

About (2S)-1-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)piperidine-2-carboxylic acid

(2S)-1-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)piperidine-2-carboxylic acid (PubChem CID 66264791) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is (2S)-1-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)piperidine-2-carboxylic acid
PubChem CID66264791
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name(2S)-1-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1C(=O)C1CNc2ccccc2O1
InChIInChI=1S/C15H18N2O4/c18-14(17-8-4-3-6-11(17)15(19)20)13-9-16-10-5-1-2-7-12(10)21-13/h1-2,5,7,11,13,16H,3-4,6,8-9H2,(H,19,20)/t11-,13?/m0/s1
InChIKeyXVFVBZZMWCJMBP-AMGKYWFPSA-N
XLogP1.33
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 61159517
1-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)pyrrolidine-2-carboxamide
CID 43212175
(2S)-1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidine-2-carboxylic acid
CID 66263820
1-(2,3-dihydro-1H-indole-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 80565592
3,4-dihydro-2H-1,4-benzoxazin-2-yl-(4,4-dimethylpiperidin-1-yl)methanone
CID 62930918
3,4-dihydro-2H-1,4-benzoxazin-2-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 107220579
3,4-dihydro-2H-1,4-benzoxazin-2-yl(1,4-oxazepan-4-yl)methanone
CID 62973281
3,4-dihydro-2H-1,4-benzoxazin-2-yl-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103495465
1-[(2S)-2,3-dihydro-1H-indole-2-carbonyl]piperidine-2-carboxylic acid
CID 61158469
3,4-dihydro-2H-1,4-benzoxazin-2-yl-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 79181648
(2S)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 7020375
(2R)-1-(2,3-dihydro-1H-indene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 106892375

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)piperidine-2-carboxylic acid (CID 66264791) is (2S)-1-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)piperidine-2-carboxylic acid is O=C(O)[C@@H]1CCCCN1C(=O)C1CNc2ccccc2O1.
What is the InChIKey of (2S)-1-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)piperidine-2-carboxylic acid?
The InChIKey is XVFVBZZMWCJMBP-AMGKYWFPSA-N. The full InChI is InChI=1S/C15H18N2O4/c18-14(17-8-4-3-6-11(17)15(19)20)13-9-16-10-5-1-2-7-12(10)21-13/h1-2,5,7,11,13,16H,3-4,6,8-9H2,(H,19,20)/t11-,13?/m0/s1.
What are the key properties of (2S)-1-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)piperidine-2-carboxylic acid?
(2S)-1-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)piperidine-2-carboxylic acid has a molecular weight of 290.32 g/mol, XLogP of 1.33, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 66264791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).