1-[(4-bromophenyl)methyl]-3-[(3S)-3-methyloxolan-3-yl]urea

C13H17BrN2O2 — CID 97244626

IUPAC1-[(4-bromophenyl)methyl]-3-[(3S)-3-methyloxolan-3-yl]urea
SMILESC[C@]1(NC(=O)NCc2ccc(Br)cc2)CCOC1
InChIInChI=1S/C13H17BrN2O2/c1-13(6-7-18-9-13)16-12(17)15-8-10-2-4-11(14)5-3-10/h2-5H,6-9H2,1H3,(H2,15,16,17)/t13-/m0/s1
InChIKeyOSHHGCXJEHCHRW-ZDUSSCGKSA-N
MW313.19 g/mol
LogP2.43
Rot. Bonds3

About 1-[(4-bromophenyl)methyl]-3-[(3S)-3-methyloxolan-3-yl]urea

1-[(4-bromophenyl)methyl]-3-[(3S)-3-methyloxolan-3-yl]urea (PubChem CID 97244626) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-[(3S)-3-methyloxolan-3-yl]urea.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3-[(3S)-3-methyloxolan-3-yl]urea
PubChem CID97244626
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name1-[(4-bromophenyl)methyl]-3-[(3S)-3-methyloxolan-3-yl]urea
SMILESC[C@]1(NC(=O)NCc2ccc(Br)cc2)CCOC1
InChIInChI=1S/C13H17BrN2O2/c1-13(6-7-18-9-13)16-12(17)15-8-10-2-4-11(14)5-3-10/h2-5H,6-9H2,1H3,(H2,15,16,17)/t13-/m0/s1
InChIKeyOSHHGCXJEHCHRW-ZDUSSCGKSA-N
XLogP2.43
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-3-[(3S)-3-methyloxolan-3-yl]urea?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3-[(3S)-3-methyloxolan-3-yl]urea (CID 97244626) is 1-[(4-bromophenyl)methyl]-3-[(3S)-3-methyloxolan-3-yl]urea.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3-[(3S)-3-methyloxolan-3-yl]urea?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-[(3S)-3-methyloxolan-3-yl]urea is C[C@]1(NC(=O)NCc2ccc(Br)cc2)CCOC1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3-[(3S)-3-methyloxolan-3-yl]urea?
The InChIKey is OSHHGCXJEHCHRW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-13(6-7-18-9-13)16-12(17)15-8-10-2-4-11(14)5-3-10/h2-5H,6-9H2,1H3,(H2,15,16,17)/t13-/m0/s1.
What are the key properties of 1-[(4-bromophenyl)methyl]-3-[(3S)-3-methyloxolan-3-yl]urea?
1-[(4-bromophenyl)methyl]-3-[(3S)-3-methyloxolan-3-yl]urea has a molecular weight of 313.19 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-3-[(3S)-3-methyloxolan-3-yl]urea is sourced from PubChem (CID 97244626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).