(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-pyrrolidin-1-ylcarbamic acid

C14H19N3O4 — CID 21104601

IUPAC(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-pyrrolidin-1-ylcarbamic acid
SMILESO=C(O)N(NCc1ccc2c(c1)OCCO2)N1CCCC1
InChIInChI=1S/C14H19N3O4/c18-14(19)17(16-5-1-2-6-16)15-10-11-3-4-12-13(9-11)21-8-7-20-12/h3-4,9,15H,1-2,5-8,10H2,(H,18,19)
InChIKeyISSUMWNZYUJYCF-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.45
Rot. Bonds4

About (2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-pyrrolidin-1-ylcarbamic acid

(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-pyrrolidin-1-ylcarbamic acid (PubChem CID 21104601) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is (2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-pyrrolidin-1-ylcarbamic acid.

Molecular Properties

Compound Name(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-pyrrolidin-1-ylcarbamic acid
PubChem CID21104601
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-pyrrolidin-1-ylcarbamic acid
SMILESO=C(O)N(NCc1ccc2c(c1)OCCO2)N1CCCC1
InChIInChI=1S/C14H19N3O4/c18-14(19)17(16-5-1-2-6-16)15-10-11-3-4-12-13(9-11)21-8-7-20-12/h3-4,9,15H,1-2,5-8,10H2,(H,18,19)
InChIKeyISSUMWNZYUJYCF-UHFFFAOYSA-N
XLogP1.45
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)carbamate
CID 91093950
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylethanone
CID 30147853
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-oxopropanoic acid
CID 62232279
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-N-methylacetamide
CID 60869546
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-methylbutanoic acid
CID 120510601
2-(azocan-1-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide
CID 91829779
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 95598499
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 95598498
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-methylpropanoic acid
CID 115127938
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 19009076
4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-hydroxybutanoic acid
CID 115123003

Frequently Asked Questions

What is the IUPAC name of (2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-pyrrolidin-1-ylcarbamic acid?
The IUPAC name of (2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-pyrrolidin-1-ylcarbamic acid (CID 21104601) is (2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-pyrrolidin-1-ylcarbamic acid.
What is the SMILES notation for (2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-pyrrolidin-1-ylcarbamic acid?
The canonical SMILES for (2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-pyrrolidin-1-ylcarbamic acid is O=C(O)N(NCc1ccc2c(c1)OCCO2)N1CCCC1.
What is the InChIKey of (2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-pyrrolidin-1-ylcarbamic acid?
The InChIKey is ISSUMWNZYUJYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c18-14(19)17(16-5-1-2-6-16)15-10-11-3-4-12-13(9-11)21-8-7-20-12/h3-4,9,15H,1-2,5-8,10H2,(H,18,19).
What are the key properties of (2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-pyrrolidin-1-ylcarbamic acid?
(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-pyrrolidin-1-ylcarbamic acid has a molecular weight of 293.32 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-pyrrolidin-1-ylcarbamic acid is sourced from PubChem (CID 21104601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).