1-(1,3-benzodioxol-5-yl)-3-[(2R)-2-[(3S)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea

C18H25N3O4 — CID 95145881

IUPAC1-(1,3-benzodioxol-5-yl)-3-[(2R)-2-[(3S)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea
SMILESO=C(NC[C@@H]([C@@H]1CCOC1)N1CCCC1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H25N3O4/c22-18(20-14-3-4-16-17(9-14)25-12-24-16)19-10-15(13-5-8-23-11-13)21-6-1-2-7-21/h3-4,9,13,15H,1-2,5-8,10-12H2,(H2,19,20,22)/t13-,15+/m1/s1
InChIKeyNYTAURCJSDZTRP-HIFRSBDPSA-N
MW347.42 g/mol
LogP2.04
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-3-[(2R)-2-[(3S)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea

1-(1,3-benzodioxol-5-yl)-3-[(2R)-2-[(3S)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea (PubChem CID 95145881) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[(2R)-2-[(3S)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[(2R)-2-[(3S)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea
PubChem CID95145881
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[(2R)-2-[(3S)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea
SMILESO=C(NC[C@@H]([C@@H]1CCOC1)N1CCCC1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H25N3O4/c22-18(20-14-3-4-16-17(9-14)25-12-24-16)19-10-15(13-5-8-23-11-13)21-6-1-2-7-21/h3-4,9,13,15H,1-2,5-8,10-12H2,(H2,19,20,22)/t13-,15+/m1/s1
InChIKeyNYTAURCJSDZTRP-HIFRSBDPSA-N
XLogP2.04
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[2-(oxolan-3-yl)-2-pyrrolidin-1-ylethyl]urea
CID 47049752
1-[(2S)-2-morpholin-4-yl-2-[(3S)-oxolan-3-yl]ethyl]-3-pyridin-4-ylurea
CID 94030463
1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-cyclohexyl-2-hydroxyethyl]urea
CID 95367592
1-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-(4-nitrophenyl)urea
CID 42942600
1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[(2S)-2-[(3S)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea
CID 52534082
1-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-3-[(2S)-2-[(3R)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea
CID 95144903
N-(1,3-benzodioxol-5-yl)oxolane-3-carboxamide
CID 110863146
1-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-[3-(2-oxoimidazolidin-1-yl)phenyl]urea
CID 51116384
1-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethyl)urea
CID 47152145
1-(1,3-benzodioxol-5-yl)-3-(2-piperidin-1-ylethyl)urea
CID 6470232
3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-methylpropanoic acid
CID 62669555
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methyl-2-morpholin-4-ylpentyl)urea
CID 55520723

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(2R)-2-[(3S)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(2R)-2-[(3S)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea (CID 95145881) is 1-(1,3-benzodioxol-5-yl)-3-[(2R)-2-[(3S)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[(2R)-2-[(3S)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[(2R)-2-[(3S)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea is O=C(NC[C@@H]([C@@H]1CCOC1)N1CCCC1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[(2R)-2-[(3S)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea?
The InChIKey is NYTAURCJSDZTRP-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H25N3O4/c22-18(20-14-3-4-16-17(9-14)25-12-24-16)19-10-15(13-5-8-23-11-13)21-6-1-2-7-21/h3-4,9,13,15H,1-2,5-8,10-12H2,(H2,19,20,22)/t13-,15+/m1/s1.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[(2R)-2-[(3S)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[(2R)-2-[(3S)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea has a molecular weight of 347.42 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[(2R)-2-[(3S)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea is sourced from PubChem (CID 95145881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).