(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide

C19H27N3O3 — CID 95598499

IUPAC(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCCO2)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C19H27N3O3/c23-19(22-9-3-4-16(22)14-21-7-1-2-8-21)20-13-15-5-6-17-18(12-15)25-11-10-24-17/h5-6,12,16H,1-4,7-11,13-14H2,(H,20,23)/t16-/m0/s1
InChIKeyGQLCXXZQSAMUQX-INIZCTEOSA-N
MW345.44 g/mol
LogP2.23
Rot. Bonds4

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

(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide (PubChem CID 95598499) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
PubChem CID95598499
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCCO2)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C19H27N3O3/c23-19(22-9-3-4-16(22)14-21-7-1-2-8-21)20-13-15-5-6-17-18(12-15)25-11-10-24-17/h5-6,12,16H,1-4,7-11,13-14H2,(H,20,23)/t16-/m0/s1
InChIKeyGQLCXXZQSAMUQX-INIZCTEOSA-N
XLogP2.23
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 95598498
(2R)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(morpholin-4-ylmethyl)piperidine-1-carboxamide
CID 126451330
(2S)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(morpholin-4-ylmethyl)piperidine-1-carboxamide
CID 126451329
3-(1,3-benzodioxol-5-yl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 51095041
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide
CID 94811192
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)pyrrolidine-1-carboxamide
CID 51114930
2-(azocan-1-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide
CID 91829779
N-(1,3-benzodioxol-5-ylmethyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepane-1-carboxamide
CID 38265207
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]urea
CID 30304866
2-(4-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyrrolidine-1-carboxamide
CID 112831740
2,3-dihydro-1,4-benzodioxin-6-yl-[(2R)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 100849937
(E)-3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 58697188

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide (CID 95598499) is (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide is O=C(NCc1ccc2c(c1)OCCO2)N1CCC[C@H]1CN1CCCC1.
What is the InChIKey of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide?
The InChIKey is GQLCXXZQSAMUQX-INIZCTEOSA-N. The full InChI is InChI=1S/C19H27N3O3/c23-19(22-9-3-4-16(22)14-21-7-1-2-8-21)20-13-15-5-6-17-18(12-15)25-11-10-24-17/h5-6,12,16H,1-4,7-11,13-14H2,(H,20,23)/t16-/m0/s1.
What are the key properties of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide?
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide has a molecular weight of 345.44 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 95598499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).