(3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)methyl]-4-hydroxy-3-(pyrrolidin-1-ylmethyl)butanamide

C24H29FN2O4 — CID 58336098

IUPAC(3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)methyl]-4-hydroxy-3-(pyrrolidin-1-ylmethyl)butanamide
SMILESO=C(C[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2)NCc1ccc(F)cc1
InChIInChI=1S/C24H29FN2O4/c25-20-6-3-17(4-7-20)15-26-23(28)14-19(16-27-9-1-2-10-27)24(29)18-5-8-21-22(13-18)31-12-11-30-21/h3-8,13,19,24,29H,1-2,9-12,14-16H2,(H,26,28)/t19-,24-/m1/s1
InChIKeyDJWZTBFZFNFZSE-NTKDMRAZSA-N
MW428.50 g/mol
LogP3.05
Rot. Bonds8

About (3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)methyl]-4-hydroxy-3-(pyrrolidin-1-ylmethyl)butanamide

(3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)methyl]-4-hydroxy-3-(pyrrolidin-1-ylmethyl)butanamide (PubChem CID 58336098) has the molecular formula C24H29FN2O4 and a molecular weight of 428.50 g/mol. Its IUPAC name is (3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)methyl]-4-hydroxy-3-(pyrrolidin-1-ylmethyl)butanamide.

Molecular Properties

Compound Name(3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)methyl]-4-hydroxy-3-(pyrrolidin-1-ylmethyl)butanamide
PubChem CID58336098
Molecular FormulaC24H29FN2O4
Molecular Weight428.50 g/mol
Exact Mass428.21
IUPAC Name(3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)methyl]-4-hydroxy-3-(pyrrolidin-1-ylmethyl)butanamide
SMILESO=C(C[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2)NCc1ccc(F)cc1
InChIInChI=1S/C24H29FN2O4/c25-20-6-3-17(4-7-20)15-26-23(28)14-19(16-27-9-1-2-10-27)24(29)18-5-8-21-22(13-18)31-12-11-30-21/h3-8,13,19,24,29H,1-2,9-12,14-16H2,(H,26,28)/t19-,24-/m1/s1
InChIKeyDJWZTBFZFNFZSE-NTKDMRAZSA-N
XLogP3.05
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(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
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
(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
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-fluorophenyl)butan-2-ylideneamino]-3-pyrrolidin-1-ylpropan-1-ol
CID 123386640
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-(6-fluoronaphthalen-2-yl)butanamide
CID 123737594
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-(benzylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-1-ol;ethane;methanol
CID 145298385
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetamide
CID 123184038
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767174
(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

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)methyl]-4-hydroxy-3-(pyrrolidin-1-ylmethyl)butanamide?
The IUPAC name of (3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)methyl]-4-hydroxy-3-(pyrrolidin-1-ylmethyl)butanamide (CID 58336098) is (3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)methyl]-4-hydroxy-3-(pyrrolidin-1-ylmethyl)butanamide.
What is the SMILES notation for (3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)methyl]-4-hydroxy-3-(pyrrolidin-1-ylmethyl)butanamide?
The canonical SMILES for (3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)methyl]-4-hydroxy-3-(pyrrolidin-1-ylmethyl)butanamide is O=C(C[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2)NCc1ccc(F)cc1.
What is the InChIKey of (3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)methyl]-4-hydroxy-3-(pyrrolidin-1-ylmethyl)butanamide?
The InChIKey is DJWZTBFZFNFZSE-NTKDMRAZSA-N. The full InChI is InChI=1S/C24H29FN2O4/c25-20-6-3-17(4-7-20)15-26-23(28)14-19(16-27-9-1-2-10-27)24(29)18-5-8-21-22(13-18)31-12-11-30-21/h3-8,13,19,24,29H,1-2,9-12,14-16H2,(H,26,28)/t19-,24-/m1/s1.
What are the key properties of (3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)methyl]-4-hydroxy-3-(pyrrolidin-1-ylmethyl)butanamide?
(3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)methyl]-4-hydroxy-3-(pyrrolidin-1-ylmethyl)butanamide has a molecular weight of 428.50 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)methyl]-4-hydroxy-3-(pyrrolidin-1-ylmethyl)butanamide is sourced from PubChem (CID 58336098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).