N-[(3S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide

C19H28N2O4 — CID 133131486

IUPACN-[(3S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide
SMILESCC(C)[C@@H]1CN(Cc2ccc3c(c2)OCCO3)C[C@H]1NC(=O)CCO
InChIInChI=1S/C19H28N2O4/c1-13(2)15-11-21(12-16(15)20-19(23)5-6-22)10-14-3-4-17-18(9-14)25-8-7-24-17/h3-4,9,13,15-16,22H,5-8,10-12H2,1-2H3,(H,20,23)/t15-,16+/m0/s1
InChIKeyMFKYETCZDUFGAC-JKSUJKDBSA-N
MW348.44 g/mol
LogP1.41
Rot. Bonds6

About N-[(3S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide

N-[(3S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide (PubChem CID 133131486) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is N-[(3S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide
PubChem CID133131486
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC NameN-[(3S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide
SMILESCC(C)[C@@H]1CN(Cc2ccc3c(c2)OCCO3)C[C@H]1NC(=O)CCO
InChIInChI=1S/C19H28N2O4/c1-13(2)15-11-21(12-16(15)20-19(23)5-6-22)10-14-3-4-17-18(9-14)25-8-7-24-17/h3-4,9,13,15-16,22H,5-8,10-12H2,1-2H3,(H,20,23)/t15-,16+/m0/s1
InChIKeyMFKYETCZDUFGAC-JKSUJKDBSA-N
XLogP1.41
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide
CID 72887646
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid
CID 65063414
N-[(3R,4S)-4-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]methanesulfonamide;hydrochloride
CID 154899549
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylpropanamide
CID 18121372
1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl]-3-propan-2-ylurea
CID 95206581
N-[4-propan-2-yl-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]acetamide
CID 156606607
N-[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
CID 72838705
N-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 17392024
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylpropanamide
CID 53288864
N-(1-benzylpiperidin-4-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 9114216
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]acetic acid
CID 79609676
(2S)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-2-hydroxyacetamide
CID 129489011

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide?
The IUPAC name of N-[(3S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide (CID 133131486) is N-[(3S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide.
What is the SMILES notation for N-[(3S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide?
The canonical SMILES for N-[(3S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide is CC(C)[C@@H]1CN(Cc2ccc3c(c2)OCCO3)C[C@H]1NC(=O)CCO.
What is the InChIKey of N-[(3S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide?
The InChIKey is MFKYETCZDUFGAC-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-13(2)15-11-21(12-16(15)20-19(23)5-6-22)10-14-3-4-17-18(9-14)25-8-7-24-17/h3-4,9,13,15-16,22H,5-8,10-12H2,1-2H3,(H,20,23)/t15-,16+/m0/s1.
What are the key properties of N-[(3S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide?
N-[(3S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide has a molecular weight of 348.44 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide is sourced from PubChem (CID 133131486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).