(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide

C20H22N2O3 — CID 9398885

IUPAC(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C20H22N2O3/c1-14-4-7-16(8-5-14)21-20(23)22-10-2-3-17(22)15-6-9-18-19(13-15)25-12-11-24-18/h4-9,13,17H,2-3,10-12H2,1H3,(H,21,23)/t17-/m0/s1
InChIKeyQBSFDQSMAWMRDB-KRWDZBQOSA-N
MW338.41 g/mol
LogP4.14
Rot. Bonds2

About (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide

(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide (PubChem CID 9398885) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide
PubChem CID9398885
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C20H22N2O3/c1-14-4-7-16(8-5-14)21-20(23)22-10-2-3-17(22)15-6-9-18-19(13-15)25-12-11-24-18/h4-9,13,17H,2-3,10-12H2,1H3,(H,21,23)/t17-/m0/s1
InChIKeyQBSFDQSMAWMRDB-KRWDZBQOSA-N
XLogP4.14
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 51856304
2-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 36673962
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-3-ylpyrrolidine-1-carboxamide
CID 18101804
(2S)-2-(3-methylphenyl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 51856238
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 43033918
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-1-carboxamide
CID 51116442
(2R)-N-(4-acetylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide
CID 92511964
N-(4-acetylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide
CID 71903132
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one
CID 24576156
2-(1,3-benzodioxol-5-yl)-N-thiophen-3-ylpyrrolidine-1-carboxamide
CID 126777607
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carboxamide
CID 93070340
4-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-N-phenylpiperazine-1-carboxamide
CID 17418289

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide (CID 9398885) is (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide is Cc1ccc(NC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide?
The InChIKey is QBSFDQSMAWMRDB-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-14-4-7-16(8-5-14)21-20(23)22-10-2-3-17(22)15-6-9-18-19(13-15)25-12-11-24-18/h4-9,13,17H,2-3,10-12H2,1H3,(H,21,23)/t17-/m0/s1.
What are the key properties of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide?
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide has a molecular weight of 338.41 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 9398885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).