4-[(3S,4R)-4-[(2-ethylpyrimidine-5-carbonyl)amino]oxan-3-yl]oxybenzoic acid

C19H21N3O5 — CID 91791344

IUPAC4-[(3S,4R)-4-[(2-ethylpyrimidine-5-carbonyl)amino]oxan-3-yl]oxybenzoic acid
SMILESCCc1ncc(C(=O)N[C@@H]2CCOC[C@H]2Oc2ccc(C(=O)O)cc2)cn1
InChIInChI=1S/C19H21N3O5/c1-2-17-20-9-13(10-21-17)18(23)22-15-7-8-26-11-16(15)27-14-5-3-12(4-6-14)19(24)25/h3-6,9-10,15-16H,2,7-8,11H2,1H3,(H,22,23)(H,24,25)/t15-,16-/m1/s1
InChIKeyQMICRUCCNWQSNS-HZPDHXFCSA-N
MW371.39 g/mol
LogP1.70
Rot. Bonds6

About 4-[(3S,4R)-4-[(2-ethylpyrimidine-5-carbonyl)amino]oxan-3-yl]oxybenzoic acid

4-[(3S,4R)-4-[(2-ethylpyrimidine-5-carbonyl)amino]oxan-3-yl]oxybenzoic acid (PubChem CID 91791344) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is 4-[(3S,4R)-4-[(2-ethylpyrimidine-5-carbonyl)amino]oxan-3-yl]oxybenzoic acid.

Molecular Properties

Compound Name4-[(3S,4R)-4-[(2-ethylpyrimidine-5-carbonyl)amino]oxan-3-yl]oxybenzoic acid
PubChem CID91791344
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name4-[(3S,4R)-4-[(2-ethylpyrimidine-5-carbonyl)amino]oxan-3-yl]oxybenzoic acid
SMILESCCc1ncc(C(=O)N[C@@H]2CCOC[C@H]2Oc2ccc(C(=O)O)cc2)cn1
InChIInChI=1S/C19H21N3O5/c1-2-17-20-9-13(10-21-17)18(23)22-15-7-8-26-11-16(15)27-14-5-3-12(4-6-14)19(24)25/h3-6,9-10,15-16H,2,7-8,11H2,1H3,(H,22,23)(H,24,25)/t15-,16-/m1/s1
InChIKeyQMICRUCCNWQSNS-HZPDHXFCSA-N
XLogP1.70
TPSA110.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(3S,4R)-4-[(2-ethylpyrimidine-5-carbonyl)amino]oxan-3-yl]oxybenzoic acid with MolForge

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Related Compounds

N-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-2-methylpyrimidine-5-carboxamide
CID 91770875
4-[(3S,4R)-4-[[4-(hydroxymethyl)pyridine-2-carbonyl]amino]oxan-3-yl]oxybenzoic acid
CID 91774592
4-[(3S,4R)-4-[(2,5-dimethylfuran-3-carbonyl)amino]oxan-3-yl]oxybenzoic acid
CID 91796230
4-[(3S,4R)-4-(4,4,4-trifluorobutanoylamino)oxan-3-yl]oxybenzoic acid
CID 91779540
N-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-1-ethylpyrazole-4-carboxamide
CID 91786321
N-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]pyridazine-4-carboxamide
CID 91788390
5-ethyl-N-[(3R,4R)-3-[(6-methyl-3-pyridinyl)oxy]oxan-4-yl]thiophene-3-carboxamide
CID 91780113
6-methoxy-N-[(3S,4R)-3-methoxyoxan-4-yl]pyridine-3-carboxamide
CID 91793620
4-[(3R,4R)-3-(1,3-thiazole-4-carbonylamino)oxan-4-yl]oxybenzoic acid
CID 91783137
N-(3-ethoxyoxan-4-yl)-4-(4-methoxyphenoxy)benzamide
CID 156608381
N-[(3S,4R)-3-(4-cyanophenoxy)oxan-4-yl]-1-propan-2-ylpyrazole-4-carboxamide
CID 91762696
2-[4-[[(3R,4R)-3-(trifluoromethyl)oxan-4-yl]carbamoyl]phenoxy]acetic acid
CID 167836632

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-4-[(2-ethylpyrimidine-5-carbonyl)amino]oxan-3-yl]oxybenzoic acid?
The IUPAC name of 4-[(3S,4R)-4-[(2-ethylpyrimidine-5-carbonyl)amino]oxan-3-yl]oxybenzoic acid (CID 91791344) is 4-[(3S,4R)-4-[(2-ethylpyrimidine-5-carbonyl)amino]oxan-3-yl]oxybenzoic acid.
What is the SMILES notation for 4-[(3S,4R)-4-[(2-ethylpyrimidine-5-carbonyl)amino]oxan-3-yl]oxybenzoic acid?
The canonical SMILES for 4-[(3S,4R)-4-[(2-ethylpyrimidine-5-carbonyl)amino]oxan-3-yl]oxybenzoic acid is CCc1ncc(C(=O)N[C@@H]2CCOC[C@H]2Oc2ccc(C(=O)O)cc2)cn1.
What is the InChIKey of 4-[(3S,4R)-4-[(2-ethylpyrimidine-5-carbonyl)amino]oxan-3-yl]oxybenzoic acid?
The InChIKey is QMICRUCCNWQSNS-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-2-17-20-9-13(10-21-17)18(23)22-15-7-8-26-11-16(15)27-14-5-3-12(4-6-14)19(24)25/h3-6,9-10,15-16H,2,7-8,11H2,1H3,(H,22,23)(H,24,25)/t15-,16-/m1/s1.
What are the key properties of 4-[(3S,4R)-4-[(2-ethylpyrimidine-5-carbonyl)amino]oxan-3-yl]oxybenzoic acid?
4-[(3S,4R)-4-[(2-ethylpyrimidine-5-carbonyl)amino]oxan-3-yl]oxybenzoic acid has a molecular weight of 371.39 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-4-[(2-ethylpyrimidine-5-carbonyl)amino]oxan-3-yl]oxybenzoic acid is sourced from PubChem (CID 91791344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).