(3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-3-(pyrrolidin-1-ylmethyl)-N-(2-thiophen-2-ylethyl)butanamide

C23H30N2O4S — CID 58335939

IUPAC(3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-3-(pyrrolidin-1-ylmethyl)-N-(2-thiophen-2-ylethyl)butanamide
SMILESO=C(C[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2)NCCc1cccs1
InChIInChI=1S/C23H30N2O4S/c26-22(24-8-7-19-4-3-13-30-19)15-18(16-25-9-1-2-10-25)23(27)17-5-6-20-21(14-17)29-12-11-28-20/h3-6,13-14,18,23,27H,1-2,7-12,15-16H2,(H,24,26)/t18-,23-/m1/s1
InChIKeyMWWYYCOWZLEMMF-WZONZLPQSA-N
MW430.57 g/mol
LogP3.01
Rot. Bonds9

About (3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-3-(pyrrolidin-1-ylmethyl)-N-(2-thiophen-2-ylethyl)butanamide

(3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-3-(pyrrolidin-1-ylmethyl)-N-(2-thiophen-2-ylethyl)butanamide (PubChem CID 58335939) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is (3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-3-(pyrrolidin-1-ylmethyl)-N-(2-thiophen-2-ylethyl)butanamide.

Molecular Properties

Compound Name(3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-3-(pyrrolidin-1-ylmethyl)-N-(2-thiophen-2-ylethyl)butanamide
PubChem CID58335939
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC Name(3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-3-(pyrrolidin-1-ylmethyl)-N-(2-thiophen-2-ylethyl)butanamide
SMILESO=C(C[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2)NCCc1cccs1
InChIInChI=1S/C23H30N2O4S/c26-22(24-8-7-19-4-3-13-30-19)15-18(16-25-9-1-2-10-25)23(27)17-5-6-20-21(14-17)29-12-11-28-20/h3-6,13-14,18,23,27H,1-2,7-12,15-16H2,(H,24,26)/t18-,23-/m1/s1
InChIKeyMWWYYCOWZLEMMF-WZONZLPQSA-N
XLogP3.01
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[hydroxy-(2-thiophen-2-ylethylamino)methyl]amino]-3-pyrrolidin-1-ylpropan-1-ol
CID 91079388
(3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-N-[2-(4-methoxyphenoxy)ethyl]-3-(piperidin-1-ylmethyl)butanamide
CID 147728896
(3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)methyl]-4-hydroxy-3-(pyrrolidin-1-ylmethyl)butanamide
CID 58336098
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(2-phenylethyl)urea
CID 25262258
(4R,5S)-1-(3,4-dichlorophenoxy)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-(pyrrolidin-1-ylmethyl)pentan-2-one
CID 58336126
2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-1-ol
CID 20747757
(2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-1-ol
CID 70826390
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-thiophen-2-ylethyl)acetamide
CID 55387581
(6R,7S)-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-1-(4-propan-2-yloxyphenyl)-6-(pyrrolidin-1-ylmethyl)heptane-1,4-dione
CID 58336043
1-[(4-chlorophenyl)methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]urea
CID 46194691
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(oxan-4-yl)propanamide
CID 58369379
N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylbutan-2-yl]acetamide
CID 70249423

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-3-(pyrrolidin-1-ylmethyl)-N-(2-thiophen-2-ylethyl)butanamide?
The IUPAC name of (3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-3-(pyrrolidin-1-ylmethyl)-N-(2-thiophen-2-ylethyl)butanamide (CID 58335939) is (3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-3-(pyrrolidin-1-ylmethyl)-N-(2-thiophen-2-ylethyl)butanamide.
What is the SMILES notation for (3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-3-(pyrrolidin-1-ylmethyl)-N-(2-thiophen-2-ylethyl)butanamide?
The canonical SMILES for (3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-3-(pyrrolidin-1-ylmethyl)-N-(2-thiophen-2-ylethyl)butanamide is O=C(C[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2)NCCc1cccs1.
What is the InChIKey of (3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-3-(pyrrolidin-1-ylmethyl)-N-(2-thiophen-2-ylethyl)butanamide?
The InChIKey is MWWYYCOWZLEMMF-WZONZLPQSA-N. The full InChI is InChI=1S/C23H30N2O4S/c26-22(24-8-7-19-4-3-13-30-19)15-18(16-25-9-1-2-10-25)23(27)17-5-6-20-21(14-17)29-12-11-28-20/h3-6,13-14,18,23,27H,1-2,7-12,15-16H2,(H,24,26)/t18-,23-/m1/s1.
What are the key properties of (3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-3-(pyrrolidin-1-ylmethyl)-N-(2-thiophen-2-ylethyl)butanamide?
(3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-3-(pyrrolidin-1-ylmethyl)-N-(2-thiophen-2-ylethyl)butanamide has a molecular weight of 430.57 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-3-(pyrrolidin-1-ylmethyl)-N-(2-thiophen-2-ylethyl)butanamide is sourced from PubChem (CID 58335939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).