(2R)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide

C21H25N3O5 — CID 33370303

IUPAC(2R)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESO=C(CCN1CCC[C@@H]1C(=O)NCc1ccco1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H25N3O5/c25-20(23-15-5-6-18-19(13-15)29-12-11-28-18)7-9-24-8-1-4-17(24)21(26)22-14-16-3-2-10-27-16/h2-3,5-6,10,13,17H,1,4,7-9,11-12,14H2,(H,22,26)(H,23,25)/t17-/m1/s1
InChIKeyQZTSJLBDVPEQRU-QGZVFWFLSA-N
MW399.45 g/mol
LogP2.16
Rot. Bonds7

About (2R)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide

(2R)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 33370303) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is (2R)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID33370303
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name(2R)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESO=C(CCN1CCC[C@@H]1C(=O)NCc1ccco1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H25N3O5/c25-20(23-15-5-6-18-19(13-15)29-12-11-28-18)7-9-24-8-1-4-17(24)21(26)22-14-16-3-2-10-27-16/h2-3,5-6,10,13,17H,1,4,7-9,11-12,14H2,(H,22,26)(H,23,25)/t17-/m1/s1
InChIKeyQZTSJLBDVPEQRU-QGZVFWFLSA-N
XLogP2.16
TPSA93.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 38774859
(2S)-1-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]pyrrolidine-2-carboxylic acid
CID 119910626
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)oxamide
CID 3154022
N-(furan-2-ylmethyl)-1-[2-(4-methoxyanilino)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 55578958
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119909006
N-(furan-2-ylmethyl)-1-(3-phenoxypropyl)pyrrolidine-2-carboxamide
CID 42885954
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carbonyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 167769833
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)pyrrolidine-1-carboxamide
CID 94016978
N-(furan-2-ylmethyl)-1-(2-hydroxybutyl)pyrrolidine-2-carboxamide
CID 111123272
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 55355597
(2S)-1-N-(4-chlorophenyl)-2-N-(furan-2-ylmethyl)pyrrolidine-1,2-dicarboxamide
CID 1468967
1-[2-[(1-acetylpiperidin-4-yl)amino]-2-oxoethyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 78857324

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide (CID 33370303) is (2R)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide is O=C(CCN1CCC[C@@H]1C(=O)NCc1ccco1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of (2R)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is QZTSJLBDVPEQRU-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H25N3O5/c25-20(23-15-5-6-18-19(13-15)29-12-11-28-18)7-9-24-8-1-4-17(24)21(26)22-14-16-3-2-10-27-16/h2-3,5-6,10,13,17H,1,4,7-9,11-12,14H2,(H,22,26)(H,23,25)/t17-/m1/s1.
What are the key properties of (2R)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide?
(2R)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 399.45 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 33370303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).