(2R,3R)-2-methyl-1-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]piperidine-3-carboxylic acid

C17H20N2O5 — CID 122114993

IUPAC(2R,3R)-2-methyl-1-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]piperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)CC1Oc2ccccc2NC1=O
InChIInChI=1S/C17H20N2O5/c1-10-11(17(22)23)5-4-8-19(10)15(20)9-14-16(21)18-12-6-2-3-7-13(12)24-14/h2-3,6-7,10-11,14H,4-5,8-9H2,1H3,(H,18,21)(H,22,23)/t10-,11-,14?/m1/s1
InChIKeyBZXIBDKDXVCKSQ-HRQHSXBYSA-N
MW332.36 g/mol
LogP1.49
Rot. Bonds3

About (2R,3R)-2-methyl-1-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]piperidine-3-carboxylic acid

(2R,3R)-2-methyl-1-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]piperidine-3-carboxylic acid (PubChem CID 122114993) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is (2R,3R)-2-methyl-1-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-methyl-1-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]piperidine-3-carboxylic acid
PubChem CID122114993
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name(2R,3R)-2-methyl-1-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]piperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)CC1Oc2ccccc2NC1=O
InChIInChI=1S/C17H20N2O5/c1-10-11(17(22)23)5-4-8-19(10)15(20)9-14-16(21)18-12-6-2-3-7-13(12)24-14/h2-3,6-7,10-11,14H,4-5,8-9H2,1H3,(H,18,21)(H,22,23)/t10-,11-,14?/m1/s1
InChIKeyBZXIBDKDXVCKSQ-HRQHSXBYSA-N
XLogP1.49
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,3R)-2-methyl-1-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]piperidine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one
CID 51409579
(6R)-6-methyl-4-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]morpholine-2-carboxylic acid
CID 120536257
(2R,3R)-2-methyl-1-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]piperidine-3-carboxylic acid
CID 122115861
(2R,3R)-1-(2-cyclopropylacetyl)-2-methylpiperidine-3-carboxylic acid
CID 122115293
N-(4-methylpiperazin-1-yl)-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9205856
N-(4-methylpiperazin-1-yl)-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9205859
N-[(1R,2S)-2-methylcyclohexyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 7481050
2-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one;hydrochloride
CID 120810258
N-cyclohexyl-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 42917506
N'-[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]cyclohexanecarbohydrazide
CID 9327309
(2R,3R)-2-methyl-1-(3-phenylsulfanylpropanoyl)piperidine-3-carboxylic acid
CID 122114673
N-benzyl-N-cyclopropyl-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 42943383

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-methyl-1-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]piperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-2-methyl-1-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]piperidine-3-carboxylic acid (CID 122114993) is (2R,3R)-2-methyl-1-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-methyl-1-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-2-methyl-1-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]piperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1C(=O)CC1Oc2ccccc2NC1=O.
What is the InChIKey of (2R,3R)-2-methyl-1-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]piperidine-3-carboxylic acid?
The InChIKey is BZXIBDKDXVCKSQ-HRQHSXBYSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-10-11(17(22)23)5-4-8-19(10)15(20)9-14-16(21)18-12-6-2-3-7-13(12)24-14/h2-3,6-7,10-11,14H,4-5,8-9H2,1H3,(H,18,21)(H,22,23)/t10-,11-,14?/m1/s1.
What are the key properties of (2R,3R)-2-methyl-1-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]piperidine-3-carboxylic acid?
(2R,3R)-2-methyl-1-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]piperidine-3-carboxylic acid has a molecular weight of 332.36 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-methyl-1-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122114993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).