(3S)-4-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]morpholine-3-carboxylic acid

C14H15N3O5 — CID 125119311

IUPAC(3S)-4-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]morpholine-3-carboxylic acid
SMILESO=C(O)[C@@H]1COCCN1C(=O)Cn1c(=O)[nH]c2ccccc21
InChIInChI=1S/C14H15N3O5/c18-12(16-5-6-22-8-11(16)13(19)20)7-17-10-4-2-1-3-9(10)15-14(17)21/h1-4,11H,5-8H2,(H,15,21)(H,19,20)/t11-/m0/s1
InChIKeyIEZGRQWJGBAYPP-NSHDSACASA-N
MW305.29 g/mol
LogP-0.36
Rot. Bonds3

About (3S)-4-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]morpholine-3-carboxylic acid

(3S)-4-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]morpholine-3-carboxylic acid (PubChem CID 125119311) has the molecular formula C14H15N3O5 and a molecular weight of 305.29 g/mol. Its IUPAC name is (3S)-4-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]morpholine-3-carboxylic acid
PubChem CID125119311
Molecular FormulaC14H15N3O5
Molecular Weight305.29 g/mol
Exact Mass305.10
IUPAC Name(3S)-4-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]morpholine-3-carboxylic acid
SMILESO=C(O)[C@@H]1COCCN1C(=O)Cn1c(=O)[nH]c2ccccc21
InChIInChI=1S/C14H15N3O5/c18-12(16-5-6-22-8-11(16)13(19)20)7-17-10-4-2-1-3-9(10)15-14(17)21/h1-4,11H,5-8H2,(H,15,21)(H,19,20)/t11-/m0/s1
InChIKeyIEZGRQWJGBAYPP-NSHDSACASA-N
XLogP-0.36
TPSA104.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(oxolan-3-ylmethyl)-1H-benzimidazol-2-one
CID 117206200
3-[2-oxo-2-(5-oxo-7-phenyl-1,4-diazepan-1-yl)ethyl]-1H-benzimidazol-2-one
CID 138995663
3-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one
CID 119469481
3-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one;hydrochloride
CID 119469480
4-(2-naphthalen-1-ylacetyl)morpholine-3-carboxylic acid
CID 119216821
5-methyl-1-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]piperidine-3-carboxylic acid
CID 122118829
4-[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]morpholine-3-carboxylic acid
CID 119216911
1-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]piperidine-2-carboxylic acid
CID 119176148
4-[2-(2,6-dimethylphenyl)acetyl]morpholine-3-carboxylic acid
CID 120686802
3-(2-morpholin-4-ylethyl)-1H-benzimidazol-2-one
CID 807407
4-hydroxy-1-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]piperidine-4-carboxylic acid
CID 119251084
3-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one
CID 119413160

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]morpholine-3-carboxylic acid?
The IUPAC name of (3S)-4-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]morpholine-3-carboxylic acid (CID 125119311) is (3S)-4-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]morpholine-3-carboxylic acid.
What is the SMILES notation for (3S)-4-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]morpholine-3-carboxylic acid?
The canonical SMILES for (3S)-4-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]morpholine-3-carboxylic acid is O=C(O)[C@@H]1COCCN1C(=O)Cn1c(=O)[nH]c2ccccc21.
What is the InChIKey of (3S)-4-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]morpholine-3-carboxylic acid?
The InChIKey is IEZGRQWJGBAYPP-NSHDSACASA-N. The full InChI is InChI=1S/C14H15N3O5/c18-12(16-5-6-22-8-11(16)13(19)20)7-17-10-4-2-1-3-9(10)15-14(17)21/h1-4,11H,5-8H2,(H,15,21)(H,19,20)/t11-/m0/s1.
What are the key properties of (3S)-4-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]morpholine-3-carboxylic acid?
(3S)-4-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]morpholine-3-carboxylic acid has a molecular weight of 305.29 g/mol, XLogP of -0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 125119311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).