(2S)-4-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)morpholine-2-carboxylic acid

C15H14ClNO5 — CID 129415258

IUPAC(2S)-4-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)morpholine-2-carboxylic acid
SMILESCc1c(C(=O)N2CCO[C@H](C(=O)O)C2)oc2ccc(Cl)cc12
InChIInChI=1S/C15H14ClNO5/c1-8-10-6-9(16)2-3-11(10)22-13(8)14(18)17-4-5-21-12(7-17)15(19)20/h2-3,6,12H,4-5,7H2,1H3,(H,19,20)/t12-/m0/s1
InChIKeyNUQJUISHMRHOLP-LBPRGKRZSA-N
MW323.73 g/mol
LogP2.32
Rot. Bonds2

About (2S)-4-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)morpholine-2-carboxylic acid

(2S)-4-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)morpholine-2-carboxylic acid (PubChem CID 129415258) has the molecular formula C15H14ClNO5 and a molecular weight of 323.73 g/mol. Its IUPAC name is (2S)-4-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)morpholine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)morpholine-2-carboxylic acid
PubChem CID129415258
Molecular FormulaC15H14ClNO5
Molecular Weight323.73 g/mol
Exact Mass323.06
IUPAC Name(2S)-4-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)morpholine-2-carboxylic acid
SMILESCc1c(C(=O)N2CCO[C@H](C(=O)O)C2)oc2ccc(Cl)cc12
InChIInChI=1S/C15H14ClNO5/c1-8-10-6-9(16)2-3-11(10)22-13(8)14(18)17-4-5-21-12(7-17)15(19)20/h2-3,6,12H,4-5,7H2,1H3,(H,19,20)/t12-/m0/s1
InChIKeyNUQJUISHMRHOLP-LBPRGKRZSA-N
XLogP2.32
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.73
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5-chloro-3-methyl-1-benzofuran-2-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029859
[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(5-chloro-3-methyl-1-benzofuran-2-yl)methanone
CID 124689111
[4-(1-aminoethyl)piperidin-1-yl]-(5-chloro-3-methyl-1-benzofuran-2-yl)methanone
CID 119518615
(2R)-1-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 78919943
4-(3-methylbenzo[g][1]benzofuran-2-carbonyl)morpholine-2-carboxylic acid
CID 119357933
4-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)morpholine-2-carboxylic acid
CID 119239343
(5-chloro-3-methyl-1-benzofuran-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119544572
4-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]morpholine-2-carboxylic acid
CID 119238690
(2R)-4-(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)morpholine-2-carboxylic acid
CID 125151943
4-(4-chloro-3-methylbenzoyl)morpholine-2-carboxylic acid
CID 113265061
(2S)-4-(5-ethyl-3-methylfuran-2-carbonyl)morpholine-2-carboxylic acid
CID 124685287
(5-chloro-3-methyl-1-benzofuran-2-yl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone
CID 119623310

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)morpholine-2-carboxylic acid?
The IUPAC name of (2S)-4-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)morpholine-2-carboxylic acid (CID 129415258) is (2S)-4-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)morpholine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)morpholine-2-carboxylic acid?
The canonical SMILES for (2S)-4-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)morpholine-2-carboxylic acid is Cc1c(C(=O)N2CCO[C@H](C(=O)O)C2)oc2ccc(Cl)cc12.
What is the InChIKey of (2S)-4-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)morpholine-2-carboxylic acid?
The InChIKey is NUQJUISHMRHOLP-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H14ClNO5/c1-8-10-6-9(16)2-3-11(10)22-13(8)14(18)17-4-5-21-12(7-17)15(19)20/h2-3,6,12H,4-5,7H2,1H3,(H,19,20)/t12-/m0/s1.
What are the key properties of (2S)-4-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)morpholine-2-carboxylic acid?
(2S)-4-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)morpholine-2-carboxylic acid has a molecular weight of 323.73 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)morpholine-2-carboxylic acid is sourced from PubChem (CID 129415258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).