methyl (3R)-9-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate

C15H28BrNO4 — CID 135013903

IUPACmethyl (3R)-9-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate
SMILESCOC(=O)C[C@@H](CCCCCCBr)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H28BrNO4/c1-15(2,3)21-14(19)17-12(11-13(18)20-4)9-7-5-6-8-10-16/h12H,5-11H2,1-4H3,(H,17,19)/t12-/m1/s1
InChIKeyZNOHLIVLJPPVLR-GFCCVEGCSA-N
MW366.30 g/mol
LogP3.79
Rot. Bonds9

About methyl (3R)-9-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate

methyl (3R)-9-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate (PubChem CID 135013903) has the molecular formula C15H28BrNO4 and a molecular weight of 366.30 g/mol. Its IUPAC name is methyl (3R)-9-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate.

Molecular Properties

Compound Namemethyl (3R)-9-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate
PubChem CID135013903
Molecular FormulaC15H28BrNO4
Molecular Weight366.30 g/mol
Exact Mass365.12
IUPAC Namemethyl (3R)-9-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate
SMILESCOC(=O)C[C@@H](CCCCCCBr)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H28BrNO4/c1-15(2,3)21-14(19)17-12(11-13(18)20-4)9-7-5-6-8-10-16/h12H,5-11H2,1-4H3,(H,17,19)/t12-/m1/s1
InChIKeyZNOHLIVLJPPVLR-GFCCVEGCSA-N
XLogP3.79
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 7-(methylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 23566999
tert-butyl N-[4-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
CID 171479568
methyl (5R)-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate
CID 164848946
tert-butyl N-decan-5-ylcarbamate
CID 174754300
tert-butyl N-[(2R)-1-hydroxyoctadecan-2-yl]carbamate
CID 101217988
ethyl (2R)-6-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 11221424
(3R)-5-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 131637281
diethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-14-(2-oxo-2-phenylacetyl)hexadecanedioate
CID 139615711
tert-butyl N-(7-hydroxyheptan-3-yl)carbamate
CID 142913941
(3S)-6-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid
CID 162371906
3-O-tert-butyl 1-O-methyl (2S)-2-(7-bromoheptyl)propanedioate
CID 129387790
tert-butyl N-(12-bromododecyl)carbamate
CID 4206147

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-9-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate?
The IUPAC name of methyl (3R)-9-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate (CID 135013903) is methyl (3R)-9-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate.
What is the SMILES notation for methyl (3R)-9-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate?
The canonical SMILES for methyl (3R)-9-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate is COC(=O)C[C@@H](CCCCCCBr)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (3R)-9-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate?
The InChIKey is ZNOHLIVLJPPVLR-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H28BrNO4/c1-15(2,3)21-14(19)17-12(11-13(18)20-4)9-7-5-6-8-10-16/h12H,5-11H2,1-4H3,(H,17,19)/t12-/m1/s1.
What are the key properties of methyl (3R)-9-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate?
methyl (3R)-9-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate has a molecular weight of 366.30 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-9-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate is sourced from PubChem (CID 135013903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).