N-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-2-methyl-1H-pyrrole-3-carboxamide

C18H21N3O4 — CID 91789429

IUPACN-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-2-methyl-1H-pyrrole-3-carboxamide
SMILESCc1[nH]ccc1C(=O)N[C@@H]1CCOC[C@H]1Oc1ccc(C(N)=O)cc1
InChIInChI=1S/C18H21N3O4/c1-11-14(6-8-20-11)18(23)21-15-7-9-24-10-16(15)25-13-4-2-12(3-5-13)17(19)22/h2-6,8,15-16,20H,7,9-10H2,1H3,(H2,19,22)(H,21,23)/t15-,16-/m1/s1
InChIKeyISVNDOFOZDCRMV-HZPDHXFCSA-N
MW343.38 g/mol
LogP1.39
Rot. Bonds5

About N-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-2-methyl-1H-pyrrole-3-carboxamide

N-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-2-methyl-1H-pyrrole-3-carboxamide (PubChem CID 91789429) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is N-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-2-methyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-2-methyl-1H-pyrrole-3-carboxamide
PubChem CID91789429
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC NameN-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-2-methyl-1H-pyrrole-3-carboxamide
SMILESCc1[nH]ccc1C(=O)N[C@@H]1CCOC[C@H]1Oc1ccc(C(N)=O)cc1
InChIInChI=1S/C18H21N3O4/c1-11-14(6-8-20-11)18(23)21-15-7-9-24-10-16(15)25-13-4-2-12(3-5-13)17(19)22/h2-6,8,15-16,20H,7,9-10H2,1H3,(H2,19,22)(H,21,23)/t15-,16-/m1/s1
InChIKeyISVNDOFOZDCRMV-HZPDHXFCSA-N
XLogP1.39
TPSA106.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-2-methylpyrimidine-5-carboxamide
CID 91770875
N-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]pyridazine-4-carboxamide
CID 91788390
N'-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-N-methylbutanediamide
CID 91780513
N-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-3-propan-2-yl-1,2-oxazole-5-carboxamide
CID 91763682
4-[(3S,4R)-4-(3-methylsulfanylpropanoylamino)oxan-3-yl]oxybenzamide
CID 91797995
4-[(3S,4R)-4-[(2-acetamidoacetyl)amino]oxan-3-yl]oxybenzamide
CID 91780929
N-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]morpholine-4-carboxamide
CID 91785022
4-[(3S,4R)-4-[(2,5-dimethylfuran-3-carbonyl)amino]oxan-3-yl]oxybenzoic acid
CID 91796230
N-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-1-ethylpyrazole-4-carboxamide
CID 91786321
4-[(3S,4R)-4-[(2-cyclopentylacetyl)amino]oxan-3-yl]oxybenzamide
CID 91771131
4-[(3S,4R)-4-(2,3-dihydro-1H-inden-2-ylamino)oxan-3-yl]oxybenzamide
CID 91770642
4-[(3S,4R)-4-[[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]amino]oxan-3-yl]oxybenzamide
CID 91787674

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-2-methyl-1H-pyrrole-3-carboxamide?
The IUPAC name of N-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-2-methyl-1H-pyrrole-3-carboxamide (CID 91789429) is N-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-2-methyl-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-2-methyl-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-2-methyl-1H-pyrrole-3-carboxamide is Cc1[nH]ccc1C(=O)N[C@@H]1CCOC[C@H]1Oc1ccc(C(N)=O)cc1.
What is the InChIKey of N-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-2-methyl-1H-pyrrole-3-carboxamide?
The InChIKey is ISVNDOFOZDCRMV-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-11-14(6-8-20-11)18(23)21-15-7-9-24-10-16(15)25-13-4-2-12(3-5-13)17(19)22/h2-6,8,15-16,20H,7,9-10H2,1H3,(H2,19,22)(H,21,23)/t15-,16-/m1/s1.
What are the key properties of N-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-2-methyl-1H-pyrrole-3-carboxamide?
N-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-2-methyl-1H-pyrrole-3-carboxamide has a molecular weight of 343.38 g/mol, XLogP of 1.39, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-2-methyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 91789429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).