N-[(3S,4R)-3-[4-(hydroxymethyl)phenoxy]oxan-4-yl]cycloheptanecarboxamide

C20H29NO4 — CID 91771255

IUPACN-[(3S,4R)-3-[4-(hydroxymethyl)phenoxy]oxan-4-yl]cycloheptanecarboxamide
SMILESO=C(N[C@@H]1CCOC[C@H]1Oc1ccc(CO)cc1)C1CCCCCC1
InChIInChI=1S/C20H29NO4/c22-13-15-7-9-17(10-8-15)25-19-14-24-12-11-18(19)21-20(23)16-5-3-1-2-4-6-16/h7-10,16,18-19,22H,1-6,11-14H2,(H,21,23)/t18-,19-/m1/s1
InChIKeyCPKQURJLYMOKGE-RTBURBONSA-N
MW347.46 g/mol
LogP2.80
Rot. Bonds5

About N-[(3S,4R)-3-[4-(hydroxymethyl)phenoxy]oxan-4-yl]cycloheptanecarboxamide

N-[(3S,4R)-3-[4-(hydroxymethyl)phenoxy]oxan-4-yl]cycloheptanecarboxamide (PubChem CID 91771255) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is N-[(3S,4R)-3-[4-(hydroxymethyl)phenoxy]oxan-4-yl]cycloheptanecarboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-3-[4-(hydroxymethyl)phenoxy]oxan-4-yl]cycloheptanecarboxamide
PubChem CID91771255
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC NameN-[(3S,4R)-3-[4-(hydroxymethyl)phenoxy]oxan-4-yl]cycloheptanecarboxamide
SMILESO=C(N[C@@H]1CCOC[C@H]1Oc1ccc(CO)cc1)C1CCCCCC1
InChIInChI=1S/C20H29NO4/c22-13-15-7-9-17(10-8-15)25-19-14-24-12-11-18(19)21-20(23)16-5-3-1-2-4-6-16/h7-10,16,18-19,22H,1-6,11-14H2,(H,21,23)/t18-,19-/m1/s1
InChIKeyCPKQURJLYMOKGE-RTBURBONSA-N
XLogP2.80
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S,4R)-3-[4-(hydroxymethyl)phenoxy]oxan-4-yl]morpholine-4-carboxamide
CID 91764139
N-[(3S,4R)-3-[4-(hydroxymethyl)phenoxy]oxan-4-yl]-3-(tetrazol-1-yl)propanamide
CID 91769243
2-amino-N-[(3S,4R)-3-[4-(hydroxymethyl)phenoxy]oxan-4-yl]-6-methylpyrimidine-4-carboxamide
CID 91829216
N-[(3S,4R)-3-[4-(hydroxymethyl)phenoxy]oxan-4-yl]imidazo[1,2-a]pyridine-2-carboxamide
CID 91761760
4-[(3S,4R)-4-[[4-(hydroxymethyl)pyridine-2-carbonyl]amino]oxan-3-yl]oxybenzoic acid
CID 91774592
4-[(3S,4R)-4-[(2-cyclopentylacetyl)amino]oxan-3-yl]oxybenzamide
CID 91771131
N-[(3R,4R)-4-[4-(hydroxymethyl)phenoxy]oxan-3-yl]-2-(4-oxo-1-pyridinyl)acetamide
CID 91767933
N-[(3R,4R)-4-[4-(hydroxymethyl)phenoxy]oxan-3-yl]-5-methylthiophene-2-carboxamide
CID 91785262
4-(hydroxymethyl)-N-[(3S,4R)-3-phenylmethoxyoxan-4-yl]benzamide
CID 91795848
4-[(3S,4R)-4-(4,4,4-trifluorobutanoylamino)oxan-3-yl]oxybenzoic acid
CID 91779540
N-[(3R,4R)-4-[4-(hydroxymethyl)phenoxy]oxan-3-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 91762021
N'-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-N-methylbutanediamide
CID 91780513

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-3-[4-(hydroxymethyl)phenoxy]oxan-4-yl]cycloheptanecarboxamide?
The IUPAC name of N-[(3S,4R)-3-[4-(hydroxymethyl)phenoxy]oxan-4-yl]cycloheptanecarboxamide (CID 91771255) is N-[(3S,4R)-3-[4-(hydroxymethyl)phenoxy]oxan-4-yl]cycloheptanecarboxamide.
What is the SMILES notation for N-[(3S,4R)-3-[4-(hydroxymethyl)phenoxy]oxan-4-yl]cycloheptanecarboxamide?
The canonical SMILES for N-[(3S,4R)-3-[4-(hydroxymethyl)phenoxy]oxan-4-yl]cycloheptanecarboxamide is O=C(N[C@@H]1CCOC[C@H]1Oc1ccc(CO)cc1)C1CCCCCC1.
What is the InChIKey of N-[(3S,4R)-3-[4-(hydroxymethyl)phenoxy]oxan-4-yl]cycloheptanecarboxamide?
The InChIKey is CPKQURJLYMOKGE-RTBURBONSA-N. The full InChI is InChI=1S/C20H29NO4/c22-13-15-7-9-17(10-8-15)25-19-14-24-12-11-18(19)21-20(23)16-5-3-1-2-4-6-16/h7-10,16,18-19,22H,1-6,11-14H2,(H,21,23)/t18-,19-/m1/s1.
What are the key properties of N-[(3S,4R)-3-[4-(hydroxymethyl)phenoxy]oxan-4-yl]cycloheptanecarboxamide?
N-[(3S,4R)-3-[4-(hydroxymethyl)phenoxy]oxan-4-yl]cycloheptanecarboxamide has a molecular weight of 347.46 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-3-[4-(hydroxymethyl)phenoxy]oxan-4-yl]cycloheptanecarboxamide is sourced from PubChem (CID 91771255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).