(2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,5-dihydro-1H-pyrrole-2-carboxamide

C14H16N2O3 — CID 125439859

IUPAC(2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
SMILESO=C(NCCc1ccc2c(c1)OCO2)[C@@H]1C=CCN1
InChIInChI=1S/C14H16N2O3/c17-14(11-2-1-6-15-11)16-7-5-10-3-4-12-13(8-10)19-9-18-12/h1-4,8,11,15H,5-7,9H2,(H,16,17)/t11-/m0/s1
InChIKeyUPSRRGBLOBTFSM-NSHDSACASA-N
MW260.29 g/mol
LogP0.60
Rot. Bonds4

About (2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,5-dihydro-1H-pyrrole-2-carboxamide

(2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,5-dihydro-1H-pyrrole-2-carboxamide (PubChem CID 125439859) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is (2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,5-dihydro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
PubChem CID125439859
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name(2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
SMILESO=C(NCCc1ccc2c(c1)OCO2)[C@@H]1C=CCN1
InChIInChI=1S/C14H16N2O3/c17-14(11-2-1-6-15-11)16-7-5-10-3-4-12-13(8-10)19-9-18-12/h1-4,8,11,15H,5-7,9H2,(H,16,17)/t11-/m0/s1
InChIKeyUPSRRGBLOBTFSM-NSHDSACASA-N
XLogP0.60
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
CID 125439858
cis-(1S,2R)-2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125153991
(2R,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 125148120
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-sulfanylacetamide
CID 115167361
(2S)-N-(3,4-dihydro-2H-chromen-6-ylmethyl)-2,5-dihydro-1H-pyrrole-2-carboxamide
CID 125443999
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-phenylpyrazolidine-3-carboxamide
CID 52975622
methyl 2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoacetate
CID 14564794
2-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 110767389
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(ethylamino)acetamide
CID 115158021
2-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide
CID 68690999
3-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropanamide
CID 115153791
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pentylurea
CID 47160647

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,5-dihydro-1H-pyrrole-2-carboxamide?
The IUPAC name of (2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,5-dihydro-1H-pyrrole-2-carboxamide (CID 125439859) is (2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,5-dihydro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,5-dihydro-1H-pyrrole-2-carboxamide?
The canonical SMILES for (2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,5-dihydro-1H-pyrrole-2-carboxamide is O=C(NCCc1ccc2c(c1)OCO2)[C@@H]1C=CCN1.
What is the InChIKey of (2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,5-dihydro-1H-pyrrole-2-carboxamide?
The InChIKey is UPSRRGBLOBTFSM-NSHDSACASA-N. The full InChI is InChI=1S/C14H16N2O3/c17-14(11-2-1-6-15-11)16-7-5-10-3-4-12-13(8-10)19-9-18-12/h1-4,8,11,15H,5-7,9H2,(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,5-dihydro-1H-pyrrole-2-carboxamide?
(2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,5-dihydro-1H-pyrrole-2-carboxamide has a molecular weight of 260.29 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,5-dihydro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 125439859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).