1-[(3S)-1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-3-ethylurea

C16H21N3O2 — CID 42565733

IUPAC1-[(3S)-1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-3-ethylurea
SMILESCCNC(=O)N[C@H]1CC(=O)N(C2Cc3ccccc3C2)C1
InChIInChI=1S/C16H21N3O2/c1-2-17-16(21)18-13-9-15(20)19(10-13)14-7-11-5-3-4-6-12(11)8-14/h3-6,13-14H,2,7-10H2,1H3,(H2,17,18,21)/t13-/m0/s1
InChIKeyJYLBWSWBJPQUHL-ZDUSSCGKSA-N
MW287.36 g/mol
LogP1.07
Rot. Bonds3

About 1-[(3S)-1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-3-ethylurea

1-[(3S)-1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-3-ethylurea (PubChem CID 42565733) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-[(3S)-1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[(3S)-1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-3-ethylurea
PubChem CID42565733
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name1-[(3S)-1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-3-ethylurea
SMILESCCNC(=O)N[C@H]1CC(=O)N(C2Cc3ccccc3C2)C1
InChIInChI=1S/C16H21N3O2/c1-2-17-16(21)18-13-9-15(20)19(10-13)14-7-11-5-3-4-6-12(11)8-14/h3-6,13-14H,2,7-10H2,1H3,(H2,17,18,21)/t13-/m0/s1
InChIKeyJYLBWSWBJPQUHL-ZDUSSCGKSA-N
XLogP1.07
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-3-ethylurea?
The IUPAC name of 1-[(3S)-1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-3-ethylurea (CID 42565733) is 1-[(3S)-1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-3-ethylurea.
What is the SMILES notation for 1-[(3S)-1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-3-ethylurea?
The canonical SMILES for 1-[(3S)-1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-3-ethylurea is CCNC(=O)N[C@H]1CC(=O)N(C2Cc3ccccc3C2)C1.
What is the InChIKey of 1-[(3S)-1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-3-ethylurea?
The InChIKey is JYLBWSWBJPQUHL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-2-17-16(21)18-13-9-15(20)19(10-13)14-7-11-5-3-4-6-12(11)8-14/h3-6,13-14H,2,7-10H2,1H3,(H2,17,18,21)/t13-/m0/s1.
What are the key properties of 1-[(3S)-1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-3-ethylurea?
1-[(3S)-1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-3-ethylurea has a molecular weight of 287.36 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-3-ethylurea is sourced from PubChem (CID 42565733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).