(2R)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-phenylcyclopropane-1-carboxamide

C25H30N2O4 — CID 71549354

IUPAC(2R)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-phenylcyclopropane-1-carboxamide
SMILESO=C(NC(CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2)C1C[C@H]1c1ccccc1
InChIInChI=1S/C25H30N2O4/c28-24(18-8-9-22-23(14-18)31-13-12-30-22)21(16-27-10-4-5-11-27)26-25(29)20-15-19(20)17-6-2-1-3-7-17/h1-3,6-9,14,19-21,24,28H,4-5,10-13,15-16H2,(H,26,29)/t19-,20?,21?,24+/m0/s1
InChIKeyMHRAYRSZVWWZLC-HBAFJKCOSA-N
MW422.53 g/mol
LogP2.88
Rot. Bonds7

About (2R)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-phenylcyclopropane-1-carboxamide

(2R)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 71549354) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is (2R)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-phenylcyclopropane-1-carboxamide
PubChem CID71549354
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name(2R)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-phenylcyclopropane-1-carboxamide
SMILESO=C(NC(CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2)C1C[C@H]1c1ccccc1
InChIInChI=1S/C25H30N2O4/c28-24(18-8-9-22-23(14-18)31-13-12-30-22)21(16-27-10-4-5-11-27)26-25(29)20-15-19(20)17-6-2-1-3-7-17/h1-3,6-9,14,19-21,24,28H,4-5,10-13,15-16H2,(H,26,29)/t19-,20?,21?,24+/m0/s1
InChIKeyMHRAYRSZVWWZLC-HBAFJKCOSA-N
XLogP2.88
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-phenylbenzamide
CID 74389872
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 59530965
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(2-phenylethyl)urea
CID 25262258
1-cyclohexyl-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
CID 118058346
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-5-oxo-5-phenylpentanamide
CID 25262253
2-(benzylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-1-ol;ethane;methanol
CID 145298385
(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-pyrrolidin-1-ylpropan-1-ol
CID 164791358
N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-(3-phenoxyphenyl)acetamide
CID 67302811
1-butyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
CID 123938466
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-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[(4-hydroxyoxan-4-yl)methyl]pyrrolidine-3-carboxamide
CID 123966759

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of (2R)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-phenylcyclopropane-1-carboxamide (CID 71549354) is (2R)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for (2R)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for (2R)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-phenylcyclopropane-1-carboxamide is O=C(NC(CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2)C1C[C@H]1c1ccccc1.
What is the InChIKey of (2R)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is MHRAYRSZVWWZLC-HBAFJKCOSA-N. The full InChI is InChI=1S/C25H30N2O4/c28-24(18-8-9-22-23(14-18)31-13-12-30-22)21(16-27-10-4-5-11-27)26-25(29)20-15-19(20)17-6-2-1-3-7-17/h1-3,6-9,14,19-21,24,28H,4-5,10-13,15-16H2,(H,26,29)/t19-,20?,21?,24+/m0/s1.
What are the key properties of (2R)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-phenylcyclopropane-1-carboxamide?
(2R)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 422.53 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 71549354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).