(2S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-4-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxamide

C18H25N3O4S — CID 72920838

IUPAC(2S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-4-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](NC(=O)CSC)CN1Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H25N3O4S/c1-19-18(23)14-8-13(20-17(22)11-26-2)10-21(14)9-12-3-4-15-16(7-12)25-6-5-24-15/h3-4,7,13-14H,5-6,8-11H2,1-2H3,(H,19,23)(H,20,22)/t13-,14+/m1/s1
InChIKeyUUNZHFSIQMZHQT-KGLIPLIRSA-N
MW379.48 g/mol
LogP0.63
Rot. Bonds6

About (2S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-4-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxamide

(2S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-4-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxamide (PubChem CID 72920838) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is (2S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-4-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-4-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxamide
PubChem CID72920838
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC Name(2S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-4-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](NC(=O)CSC)CN1Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H25N3O4S/c1-19-18(23)14-8-13(20-17(22)11-26-2)10-21(14)9-12-3-4-15-16(7-12)25-6-5-24-15/h3-4,7,13-14H,5-6,8-11H2,1-2H3,(H,19,23)(H,20,22)/t13-,14+/m1/s1
InChIKeyUUNZHFSIQMZHQT-KGLIPLIRSA-N
XLogP0.63
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methoxypyrrolidine-2-carboxamide
CID 128980039
N-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 17392024
(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 97201636
methyl (2S)-1-(1,3-benzodioxol-5-ylmethyl)aziridine-2-carboxylate
CID 139239851
(2S,4R)-1-benzyl-N-methyl-4-(propan-2-ylamino)pyrrolidine-2-carboxamide
CID 45245451
(2R,3aR,6aR)-1-acetyl-5-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97458086
(2R,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-hydroxypiperidine-2-carboxylic acid
CID 50949555
(2S,4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 135307067
(3aR,5R,7aR)-1-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97461722
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79383581
N-(1-cyclopropylpiperidin-4-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 43051431
(2S,4S)-4-amino-1-[2-(1,3-benzodioxol-5-yl)acetyl]-N-methylpyrrolidine-2-carboxamide
CID 56702984

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-4-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-4-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxamide (CID 72920838) is (2S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-4-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-4-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-4-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@@H](NC(=O)CSC)CN1Cc1ccc2c(c1)OCCO2.
What is the InChIKey of (2S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-4-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxamide?
The InChIKey is UUNZHFSIQMZHQT-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-19-18(23)14-8-13(20-17(22)11-26-2)10-21(14)9-12-3-4-15-16(7-12)25-6-5-24-15/h3-4,7,13-14H,5-6,8-11H2,1-2H3,(H,19,23)(H,20,22)/t13-,14+/m1/s1.
What are the key properties of (2S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-4-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxamide?
(2S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-4-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxamide has a molecular weight of 379.48 g/mol, XLogP of 0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-4-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 72920838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).