1-[(2R)-butan-2-yl]-3-(6-chloro-1,3-benzodioxol-5-yl)urea

C12H15ClN2O3 — CID 51928180

IUPAC1-[(2R)-butan-2-yl]-3-(6-chloro-1,3-benzodioxol-5-yl)urea
SMILESCC[C@@H](C)NC(=O)Nc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C12H15ClN2O3/c1-3-7(2)14-12(16)15-9-5-11-10(4-8(9)13)17-6-18-11/h4-5,7H,3,6H2,1-2H3,(H2,14,15,16)/t7-/m1/s1
InChIKeyYBOAWDANZSTOOT-SSDOTTSWSA-N
MW270.72 g/mol
LogP2.99
Rot. Bonds3

About 1-[(2R)-butan-2-yl]-3-(6-chloro-1,3-benzodioxol-5-yl)urea

1-[(2R)-butan-2-yl]-3-(6-chloro-1,3-benzodioxol-5-yl)urea (PubChem CID 51928180) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 1-[(2R)-butan-2-yl]-3-(6-chloro-1,3-benzodioxol-5-yl)urea.

Molecular Properties

Compound Name1-[(2R)-butan-2-yl]-3-(6-chloro-1,3-benzodioxol-5-yl)urea
PubChem CID51928180
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name1-[(2R)-butan-2-yl]-3-(6-chloro-1,3-benzodioxol-5-yl)urea
SMILESCC[C@@H](C)NC(=O)Nc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C12H15ClN2O3/c1-3-7(2)14-12(16)15-9-5-11-10(4-8(9)13)17-6-18-11/h4-5,7H,3,6H2,1-2H3,(H2,14,15,16)/t7-/m1/s1
InChIKeyYBOAWDANZSTOOT-SSDOTTSWSA-N
XLogP2.99
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(aminomethyl)-N-(6-chloro-1,3-benzodioxol-5-yl)butanamide
CID 65224990
3-[(6-chloro-1,3-benzodioxol-5-yl)amino]-2-methyl-3-oxopropanoic acid
CID 114897911
4-amino-N-(6-chloro-1,3-benzodioxol-5-yl)-2-methylbutanamide
CID 80543534
N-(6-chloro-1,3-benzodioxol-5-yl)butanamide
CID 34536772
5-amino-N-(6-chloro-1,3-benzodioxol-5-yl)-2-methylpentanamide
CID 104683888
3-[(6-chloro-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid
CID 62231463
N-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethylpropanamide
CID 60699580
6-chloro-N-pentan-3-yl-1,3-benzodioxol-5-amine
CID 43685886
3-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanamide
CID 55105178
N-(6-chloro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 43616646
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pentan-2-ylurea
CID 47132810
3-[(6-chloro-1,3-benzodioxol-5-yl)carbamoyl-methylamino]propanoic acid
CID 122075057

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-butan-2-yl]-3-(6-chloro-1,3-benzodioxol-5-yl)urea?
The IUPAC name of 1-[(2R)-butan-2-yl]-3-(6-chloro-1,3-benzodioxol-5-yl)urea (CID 51928180) is 1-[(2R)-butan-2-yl]-3-(6-chloro-1,3-benzodioxol-5-yl)urea.
What is the SMILES notation for 1-[(2R)-butan-2-yl]-3-(6-chloro-1,3-benzodioxol-5-yl)urea?
The canonical SMILES for 1-[(2R)-butan-2-yl]-3-(6-chloro-1,3-benzodioxol-5-yl)urea is CC[C@@H](C)NC(=O)Nc1cc2c(cc1Cl)OCO2.
What is the InChIKey of 1-[(2R)-butan-2-yl]-3-(6-chloro-1,3-benzodioxol-5-yl)urea?
The InChIKey is YBOAWDANZSTOOT-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-3-7(2)14-12(16)15-9-5-11-10(4-8(9)13)17-6-18-11/h4-5,7H,3,6H2,1-2H3,(H2,14,15,16)/t7-/m1/s1.
What are the key properties of 1-[(2R)-butan-2-yl]-3-(6-chloro-1,3-benzodioxol-5-yl)urea?
1-[(2R)-butan-2-yl]-3-(6-chloro-1,3-benzodioxol-5-yl)urea has a molecular weight of 270.72 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-butan-2-yl]-3-(6-chloro-1,3-benzodioxol-5-yl)urea is sourced from PubChem (CID 51928180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).