1-bromo-3-methylbenzene;tert-butyl morpholine-4-carboxylate

C16H24BrNO3 — CID 171499341

IUPAC1-bromo-3-methylbenzene;tert-butyl morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOCC1.Cc1cccc(Br)c1
InChIInChI=1S/C9H17NO3.C7H7Br/c1-9(2,3)13-8(11)10-4-6-12-7-5-10;1-6-3-2-4-7(8)5-6/h4-7H2,1-3H3;2-5H,1H3
InChIKeyOGXKHGHLGOJKEM-UHFFFAOYSA-N
MW358.28 g/mol
LogP4.01
Rot. Bonds

About 1-bromo-3-methylbenzene;tert-butyl morpholine-4-carboxylate

1-bromo-3-methylbenzene;tert-butyl morpholine-4-carboxylate (PubChem CID 171499341) has the molecular formula C16H24BrNO3 and a molecular weight of 358.28 g/mol. Its IUPAC name is 1-bromo-3-methylbenzene;tert-butyl morpholine-4-carboxylate.

Molecular Properties

Compound Name1-bromo-3-methylbenzene;tert-butyl morpholine-4-carboxylate
PubChem CID171499341
Molecular FormulaC16H24BrNO3
Molecular Weight358.28 g/mol
Exact Mass357.09
IUPAC Name1-bromo-3-methylbenzene;tert-butyl morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOCC1.Cc1cccc(Br)c1
InChIInChI=1S/C9H17NO3.C7H7Br/c1-9(2,3)13-8(11)10-4-6-12-7-5-10;1-6-3-2-4-7(8)5-6/h4-7H2,1-3H3;2-5H,1H3
InChIKeyOGXKHGHLGOJKEM-UHFFFAOYSA-N
XLogP4.01
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-bromo-3-methylbenzene;tert-butyl morpholine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(2-methyl-3-morpholin-4-ylphenyl)piperazine-1-carboxylate
CID 24824159
tert-butyl 4-(3-bromobenzoyl)piperidine-1-carboxylate
CID 171314862
tert-butyl 4-[(3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 9039069
tert-butyl 4-[4-[(3-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate
CID 69449699
tert-butyl 4-[(3-bromophenyl)methylcarbamoyl]piperazine-1-carboxylate
CID 60601996
tert-butyl 4-(3-bromophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 58993478
tert-butyl morpholine-4-carboxylate;propan-1-ol
CID 145379856
1,4-bis[2-(4-methoxyphenyl)propan-2-yl]benzene;bis(tert-butyl morpholine-4-carboxylate)
CID 170603344
tert-butyl 4-(2-bromo-4-methylbenzoyl)piperazine-1-carboxylate
CID 168509836
tert-butyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 110673124
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
2,2-dimethyl-N-(3-methylphenyl)-3-morpholin-4-yl-3-oxopropanamide
CID 108959884

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methylbenzene;tert-butyl morpholine-4-carboxylate?
The IUPAC name of 1-bromo-3-methylbenzene;tert-butyl morpholine-4-carboxylate (CID 171499341) is 1-bromo-3-methylbenzene;tert-butyl morpholine-4-carboxylate.
What is the SMILES notation for 1-bromo-3-methylbenzene;tert-butyl morpholine-4-carboxylate?
The canonical SMILES for 1-bromo-3-methylbenzene;tert-butyl morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOCC1.Cc1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-methylbenzene;tert-butyl morpholine-4-carboxylate?
The InChIKey is OGXKHGHLGOJKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3.C7H7Br/c1-9(2,3)13-8(11)10-4-6-12-7-5-10;1-6-3-2-4-7(8)5-6/h4-7H2,1-3H3;2-5H,1H3.
What are the key properties of 1-bromo-3-methylbenzene;tert-butyl morpholine-4-carboxylate?
1-bromo-3-methylbenzene;tert-butyl morpholine-4-carboxylate has a molecular weight of 358.28 g/mol, XLogP of 4.01, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methylbenzene;tert-butyl morpholine-4-carboxylate is sourced from PubChem (CID 171499341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).