(3S)-1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)-3-propylpiperidine-3-carboxylic acid

C18H22N2O5 — CID 97141633

IUPAC(3S)-1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)-3-propylpiperidine-3-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCCN(C(=O)c2ccc3c(c2)OCC(=O)N3)C1
InChIInChI=1S/C18H22N2O5/c1-2-6-18(17(23)24)7-3-8-20(11-18)16(22)12-4-5-13-14(9-12)25-10-15(21)19-13/h4-5,9H,2-3,6-8,10-11H2,1H3,(H,19,21)(H,23,24)/t18-/m0/s1
InChIKeyBZHANPWPTQBZIQ-SFHVURJKSA-N
MW346.38 g/mol
LogP2.12
Rot. Bonds4

About (3S)-1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)-3-propylpiperidine-3-carboxylic acid

(3S)-1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)-3-propylpiperidine-3-carboxylic acid (PubChem CID 97141633) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is (3S)-1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)-3-propylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)-3-propylpiperidine-3-carboxylic acid
PubChem CID97141633
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name(3S)-1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)-3-propylpiperidine-3-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCCN(C(=O)c2ccc3c(c2)OCC(=O)N3)C1
InChIInChI=1S/C18H22N2O5/c1-2-6-18(17(23)24)7-3-8-20(11-18)16(22)12-4-5-13-14(9-12)25-10-15(21)19-13/h4-5,9H,2-3,6-8,10-11H2,1H3,(H,19,21)(H,23,24)/t18-/m0/s1
InChIKeyBZHANPWPTQBZIQ-SFHVURJKSA-N
XLogP2.12
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)pyrrolidine-3-carboxylic acid
CID 119259391
7-(7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl)-4H-1,4-benzoxazin-3-one
CID 72923527
(3R)-1-[4-(2,4-dioxoimidazolidin-1-yl)benzoyl]-3-propylpiperidine-3-carboxylic acid
CID 97119960
1-(furan-3-carbonyl)-3-propylpiperidine-3-carboxylic acid
CID 63134146
3-propyl-1-(1H-pyrazole-5-carbonyl)piperidine-3-carboxylic acid
CID 63138175
7-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-4H-1,4-benzoxazin-3-one;hydrochloride
CID 120815250
7-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 125171816
1-(5-hydroxypyridine-3-carbonyl)-3-propylpiperidine-3-carboxylic acid
CID 63850654
7-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 115966211
6-(4-propanoyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110805801
6-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 103726952
1-(2-chlorofuran-3-carbonyl)-3-propylpiperidine-3-carboxylic acid
CID 106683454

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)-3-propylpiperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)-3-propylpiperidine-3-carboxylic acid (CID 97141633) is (3S)-1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)-3-propylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)-3-propylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)-3-propylpiperidine-3-carboxylic acid is CCC[C@]1(C(=O)O)CCCN(C(=O)c2ccc3c(c2)OCC(=O)N3)C1.
What is the InChIKey of (3S)-1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)-3-propylpiperidine-3-carboxylic acid?
The InChIKey is BZHANPWPTQBZIQ-SFHVURJKSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-2-6-18(17(23)24)7-3-8-20(11-18)16(22)12-4-5-13-14(9-12)25-10-15(21)19-13/h4-5,9H,2-3,6-8,10-11H2,1H3,(H,19,21)(H,23,24)/t18-/m0/s1.
What are the key properties of (3S)-1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)-3-propylpiperidine-3-carboxylic acid?
(3S)-1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)-3-propylpiperidine-3-carboxylic acid has a molecular weight of 346.38 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)-3-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 97141633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).